CID 168968619

Schembl25251879

Structural Information

Molecular Formula
C16H11N7O2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C#N
InChI
InChI=1S/C16H11N7O2S/c17-9-11-4-6-13(7-5-11)20-16-21-15(19)23(22-16)26(24,25)14-3-1-2-12(8-14)10-18/h1-8H,(H3,19,20,21,22)
InChIKey
UNEGRHBAGALYIV-UHFFFAOYSA-N
Compound name
3-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

365.0695 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07678 198.8
[M+Na]+ 388.05872 208.2
[M-H]- 364.06222 201.1
[M+NH4]+ 383.10332 203.9
[M+K]+ 404.03266 203.0
[M+H-H2O]+ 348.06676 179.7
[M+HCOO]- 410.06770 205.3
[M+CH3COO]- 424.08335 202.3
[M+Na-2H]- 386.04417 196.8
[M]+ 365.06895 190.0
[M]- 365.07005 190.0
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