CID 83383320

177028-45-4

Structural Information

Molecular Formula
C10H9N3O
SMILES
C1=CC=C(C=C1)CN2C=NN=C2C=O
InChI
InChI=1S/C10H9N3O/c14-7-10-12-11-8-13(10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKey
HPXAYPCPSBFHHE-UHFFFAOYSA-N
Compound name
4-benzyl-1,2,4-triazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.07455 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.08183 138.3
[M+Na]+ 210.06377 147.8
[M-H]- 186.06727 141.3
[M+NH4]+ 205.10837 155.5
[M+K]+ 226.03771 144.6
[M+H-H2O]+ 170.07181 129.3
[M+HCOO]- 232.07275 161.2
[M+CH3COO]- 246.08840 151.6
[M+Na-2H]- 208.04922 145.1
[M]+ 187.07400 139.3
[M]- 187.07510 139.3
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.