CID 22458

1-benzyl-1,2,4-triazole

Structural Information

Molecular Formula
C9H9N3
SMILES
C1=CC=C(C=C1)CN2C=NC=N2
InChI
InChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-8-10-7-11-12/h1-5,7-8H,6H2
InChIKey
BNWQEHYYXTVKOF-UHFFFAOYSA-N
Compound name
1-benzyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

160
Patents

159.07965 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.08693 131.3
[M+Na]+ 182.06887 140.1
[M-H]- 158.07237 134.0
[M+NH4]+ 177.11347 149.5
[M+K]+ 198.04281 137.3
[M+H-H2O]+ 142.07691 122.3
[M+HCOO]- 204.07785 154.1
[M+CH3COO]- 218.09350 144.7
[M+Na-2H]- 180.05432 139.4
[M]+ 159.07910 130.9
[M]- 159.08020 130.9
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