CID 135744728

212203-04-8

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1=CC=C(C=C1)CN2C(=O)NC=N2
InChI
InChI=1S/C9H9N3O/c13-9-10-7-11-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,13)
InChIKey
ZCTFKQLIGBGEDD-UHFFFAOYSA-N
Compound name
2-benzyl-4H-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

175.07455 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.081826 134.8
[M+Na]+ 198.063768 144.4
[M-H]- 174.067274 136.6
[M+NH4]+ 193.108373 151.9
[M+K]+ 214.037708 140.4
[M+H-H2O]+ 158.071810 126.3
[M+HCOO]- 220.072751 156.6
[M+CH3COO]- 234.088401 147.8
[M+Na-2H]- 196.049216 141.6
[M]+ 175.07400142 133.7
[M]- 175.07509858 133.7
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

patents stripe