PubChemLite - 8h-pyrimido[4',5':4,5]thiazolo[2,3-b]quinazoline-4,10(3h,9h)-dione, 11-(4-fluorophenyl)-7,11-dihydro-2-methyl- (C19H15FN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C(=O)N1)SC3=NC4=C(C(N23)C5=CC=C(C=C5)F)C(=O)CCC4

InChI

InChI=1S/C19H15FN4O2S/c1-9-21-17-16(18(26)22-9)27-19-23-12-3-2-4-13(25)14(12)15(24(17)19)10-5-7-11(20)8-6-10/h5-8,15H,2-4H2,1H3,(H,21,22,26)

InChIKey

YFICXBPCFOZKND-UHFFFAOYSA-N

Compound name

9-(4-fluorophenyl)-13-methyl-17-thia-2,10,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11(16),12-tetraene-7,15-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	383.09725	189.0
[M+Na]+	405.07919	200.8
[M-H]-	381.08269	191.1
[M+NH4]+	400.12379	200.4
[M+K]+	421.05313	192.1
[M+H-H2O]+	365.08723	179.2
[M+HCOO]-	427.08817	195.3
[M+CH3COO]-	441.10382	197.5
[M+Na-2H]-	403.06464	188.8
[M]+	382.08942	188.8
[M]-	382.09052	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.09725

189.0

[M+Na]+

405.07919

200.8

[M-H]-

381.08269

191.1

[M+NH4]+

400.12379

200.4

[M+K]+

421.05313

192.1

[M+H-H2O]+

365.08723

179.2

[M+HCOO]-

427.08817

195.3

[M+CH3COO]-

441.10382

197.5

[M+Na-2H]-

403.06464

188.8

[M]+

382.08942

188.8

[M]-

382.09052

188.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

8h-pyrimido[4',5':4,5]thiazolo[2,3-b]quinazoline-4,10(3h,9h)-dione, 11-(4-fluorophenyl)-7,11-dihydro-2-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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