CID 397051

Nsc704333

Structural Information

Molecular Formula
C13H11ClN4O3S3
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC3=CSC=C3C(=O)N2N
InChI
InChI=1S/C13H11ClN4O3S3/c1-6-2-11(10(22)3-8(6)14)24(20,21)17-13-16-9-5-23-4-7(9)12(19)18(13)15/h2-5,22H,15H2,1H3,(H,16,17)
InChIKey
GOMLEAUEMYNODG-UHFFFAOYSA-N
Compound name
N-(3-amino-4-oxothieno[3,4-d]pyrimidin-2-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.96817 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.97545 186.4
[M+Na]+ 424.95739 199.7
[M-H]- 400.96089 191.7
[M+NH4]+ 420.00199 199.0
[M+K]+ 440.93133 190.2
[M+H-H2O]+ 384.96543 181.7
[M+HCOO]- 446.96637 190.4
[M+CH3COO]- 460.98202 196.4
[M+Na-2H]- 422.94284 189.1
[M]+ 401.96762 193.0
[M]- 401.96872 193.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.