CID 168968634

Schembl25762938

Structural Information

Molecular Formula
C17H13N7O2S3
SMILES
CC1=NC(=CS1)C2=CC=C(S2)S(=O)(=O)N3C(=NC(=N3)NC4=CC=C(C=C4)C#N)N
InChI
InChI=1S/C17H13N7O2S3/c1-10-20-13(9-27-10)14-6-7-15(28-14)29(25,26)24-16(19)22-17(23-24)21-12-4-2-11(8-18)3-5-12/h2-7,9H,1H3,(H3,19,21,22,23)
InChIKey
ZEBFBJUFQUWDAD-UHFFFAOYSA-N
Compound name
4-[[5-amino-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-1,2,4-triazol-3-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

443.0293 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.03658 214.6
[M+Na]+ 466.01852 229.1
[M-H]- 442.02202 222.2
[M+NH4]+ 461.06312 223.5
[M+K]+ 481.99246 222.0
[M+H-H2O]+ 426.02656 201.9
[M+HCOO]- 488.02750 221.1
[M+CH3COO]- 502.04315 221.9
[M+Na-2H]- 464.00397 211.0
[M]+ 443.02875 213.7
[M]- 443.02985 213.7
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

patents stripe