PubChemLite - Nsc733411 (C21H12F3N5O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN=C(O2)NC3=NC(=C(S3)C4=C5C=C(C=CC5=NC4=O)OC(F)(F)F)O

InChI

InChI=1S/C21H12F3N5O5S/c1-32-10-4-2-9(3-5-10)18-28-29-19(33-18)27-20-26-17(31)15(35-20)14-12-8-11(34-21(22,23)24)6-7-13(12)25-16(14)30/h2-8,31H,1H3,(H,26,27,29)

InChIKey

UHIKWLHXWZOLQE-UHFFFAOYSA-N

Compound name

3-[4-hydroxy-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-(trifluoromethoxy)indol-2-one

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]+	504.05840	207.5
[M+Na]+	526.04034	221.3
[M-H]-	502.04384	216.8
[M+NH4]+	521.08494	214.4
[M+K]+	542.01428	216.8
[M+H-H2O]+	486.04838	198.6
[M+HCOO]-	548.04932	222.6
[M+CH3COO]-	562.06497	217.6
[M+Na-2H]-	524.02579	206.4
[M]+	503.05057	216.8
[M]-	503.05167	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.05840

207.5

[M+Na]+

526.04034

221.3

[M-H]-

502.04384

216.8

[M+NH4]+

521.08494

214.4

[M+K]+

542.01428

216.8

[M+H-H2O]+

486.04838

198.6

[M+HCOO]-

548.04932

222.6

[M+CH3COO]-

562.06497

217.6

[M+Na-2H]-

524.02579

206.4

[M]+

503.05057

216.8

[M]-

503.05167

216.8

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

Nsc733411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe