CID 380675

Nsc666370

Structural Information

Molecular Formula
C16H14N6S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C16H14N6S/c17-22-15(11-6-2-1-3-7-11)20-21-16(22)23-10-14-18-12-8-4-5-9-13(12)19-14/h1-9H,10,17H2,(H,18,19)
InChIKey
RCQVGIFNTYCBCW-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

322.10007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10735 170.0
[M+Na]+ 345.08929 182.3
[M-H]- 321.09279 174.8
[M+NH4]+ 340.13389 182.2
[M+K]+ 361.06323 174.3
[M+H-H2O]+ 305.09733 161.2
[M+HCOO]- 367.09827 186.0
[M+CH3COO]- 381.11392 180.9
[M+Na-2H]- 343.07474 172.0
[M]+ 322.09952 172.5
[M]- 322.10062 172.5
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.