CID 168968667

Schembl25248477

Structural Information

Molecular Formula
C18H13ClN6O2S2
SMILES
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)N3C(=NC(=N3)NC4=CC=C(C=C4)C#N)N
InChI
InChI=1S/C18H13ClN6O2S2/c1-10-14-8-12(19)4-7-15(14)28-16(10)29(26,27)25-17(21)23-18(24-25)22-13-5-2-11(9-20)3-6-13/h2-8H,1H3,(H3,21,22,23,24)
InChIKey
WUSWCKRZQLZLRY-UHFFFAOYSA-N
Compound name
4-[[5-amino-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,2,4-triazol-3-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

444.02298 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.03026 217.4
[M+Na]+ 467.01220 232.2
[M-H]- 443.01570 223.8
[M+NH4]+ 462.05680 227.3
[M+K]+ 482.98614 223.4
[M+H-H2O]+ 427.02024 204.0
[M+HCOO]- 489.02118 222.9
[M+CH3COO]- 503.03683 224.9
[M+Na-2H]- 464.99765 215.7
[M]+ 444.02243 218.7
[M]- 444.02353 218.7
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