CID 9556228

Nsc680863

Structural Information

Molecular Formula
C12H14N4O
SMILES
CCC1=NNC(=O)N1/N=C/C2=CC=C(C=C2)C
InChI
InChI=1S/C12H14N4O/c1-3-11-14-15-12(17)16(11)13-8-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,15,17)/b13-8+
InChIKey
VEOAWUOCQUFUTB-MDWZMJQESA-N
Compound name
3-ethyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.11676 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.12404 151.4
[M+Na]+ 253.10598 161.4
[M-H]- 229.10948 155.0
[M+NH4]+ 248.15058 167.3
[M+K]+ 269.07992 156.8
[M+H-H2O]+ 213.11402 142.4
[M+HCOO]- 275.11496 174.9
[M+CH3COO]- 289.13061 192.2
[M+Na-2H]- 251.09143 156.2
[M]+ 230.11621 152.5
[M]- 230.11731 152.5
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.