PubChemLite - 1589503-93-4 (C27H24F2N6O3S)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)N

InChI

InChI=1S/C27H24F2N6O3S/c1-33(2)13-18-23-25(36)35(21-11-12-22(38-3)32-31-21)27(37)34(14-17-19(28)5-4-6-20(17)29)26(23)39-24(18)15-7-9-16(30)10-8-15/h4-12H,13-14,30H2,1-3H3

InChIKey

JDUWYIGQOJMHAI-UHFFFAOYSA-N

Compound name

6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-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]+	551.16713	234.3
[M+Na]+	573.14907	246.7
[M-H]-	549.15257	243.5
[M+NH4]+	568.19367	237.2
[M+K]+	589.12301	237.7
[M+H-H2O]+	533.15711	220.4
[M+HCOO]-	595.15805	248.4
[M+CH3COO]-	609.17370	241.6
[M+Na-2H]-	571.13452	231.2
[M]+	550.15930	241.4
[M]-	550.16040	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.16713

234.3

[M+Na]+

573.14907

246.7

[M-H]-

549.15257

243.5

[M+NH4]+

568.19367

237.2

[M+K]+

589.12301

237.7

[M+H-H2O]+

533.15711

220.4

[M+HCOO]-

595.15805

248.4

[M+CH3COO]-

609.17370

241.6

[M+Na-2H]-

571.13452

231.2

[M]+

550.15930

241.4

[M]-

550.16040

241.4

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

1589503-93-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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