CID 11651212

56527-23-2

Structural Information

Molecular Formula
C9H6N4
SMILES
C1=CC(=CC=C1C#N)C2=NNN=C2
InChI
InChI=1S/C9H6N4/c10-5-7-1-3-8(4-2-7)9-6-11-13-12-9/h1-4,6H,(H,11,12,13)
InChIKey
PVSVXOHABSKBQE-UHFFFAOYSA-N
Compound name
4-(2H-triazol-4-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

170.05925 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06653 134.3
[M+Na]+ 193.04847 144.8
[M-H]- 169.05197 134.2
[M+NH4]+ 188.09307 149.1
[M+K]+ 209.02241 139.9
[M+H-H2O]+ 153.05651 118.4
[M+HCOO]- 215.05745 151.5
[M+CH3COO]- 229.07310 145.2
[M+Na-2H]- 191.03392 140.3
[M]+ 170.05870 126.9
[M]- 170.05980 126.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe