CID 786302

2-(1h-1,2,3-benzotriazol-1-yl)acetonitrile

Structural Information

Molecular Formula
C8H6N4
SMILES
C1=CC=C2C(=C1)N=NN2CC#N
InChI
InChI=1S/C8H6N4/c9-5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,6H2
InChIKey
DIFOLZGBHRDEFT-UHFFFAOYSA-N
Compound name
2-(benzotriazol-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

457
Patents

158.05925 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06653 129.2
[M+Na]+ 181.04847 141.6
[M-H]- 157.05197 128.8
[M+NH4]+ 176.09307 146.5
[M+K]+ 197.02241 137.2
[M+H-H2O]+ 141.05651 114.1
[M+HCOO]- 203.05745 148.1
[M+CH3COO]- 217.07310 141.4
[M+Na-2H]- 179.03392 137.7
[M]+ 158.05870 125.8
[M]- 158.05980 125.8
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