CID 168968615

Schembl25242243

Structural Information

Molecular Formula
C14H11ClN8O2S
SMILES
C1=CC(=CC=C1CC#N)NC2=NN(C(=N2)N)S(=O)(=O)C3=CN=C(N=C3)Cl
InChI
InChI=1S/C14H11ClN8O2S/c15-12-18-7-11(8-19-12)26(24,25)23-13(17)21-14(22-23)20-10-3-1-9(2-4-10)5-6-16/h1-4,7-8H,5H2,(H3,17,20,21,22)
InChIKey
YWBDMPKFHBAYTJ-UHFFFAOYSA-N
Compound name
2-[4-[[5-amino-1-(2-chloropyrimidin-5-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

390.0414 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.04868 192.0
[M+Na]+ 413.03062 203.1
[M-H]- 389.03412 193.6
[M+NH4]+ 408.07522 197.2
[M+K]+ 429.00456 196.3
[M+H-H2O]+ 373.03866 174.6
[M+HCOO]- 435.03960 198.7
[M+CH3COO]- 449.05525 198.5
[M+Na-2H]- 411.01607 193.4
[M]+ 390.04085 189.0
[M]- 390.04195 189.0
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

patents stripe