CID 384784

Nsc675219

Structural Information

Molecular Formula
C15H14N4O
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2NC3=CC=CC=C3
InChI
InChI=1S/C15H14N4O/c20-15-17-16-14(11-12-7-3-1-4-8-12)19(15)18-13-9-5-2-6-10-13/h1-10,18H,11H2,(H,17,20)
InChIKey
KAXFASGJWJRXDX-UHFFFAOYSA-N
Compound name
4-anilino-3-benzyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.11676 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.12404 158.8
[M+Na]+ 289.10598 167.0
[M-H]- 265.10948 163.7
[M+NH4]+ 284.15058 171.5
[M+K]+ 305.07992 160.6
[M+H-H2O]+ 249.11402 148.4
[M+HCOO]- 311.11496 180.9
[M+CH3COO]- 325.13061 169.9
[M+Na-2H]- 287.09143 164.8
[M]+ 266.11621 156.9
[M]- 266.11731 156.9
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.