CID 9571524

Nsc677775

Structural Information

Molecular Formula
C17H16N4O
SMILES
CC1=CC=C(C=C1)/C=N/N2C(=NNC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C17H16N4O/c1-13-7-9-15(10-8-13)12-18-21-16(19-20-17(21)22)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,22)/b18-12+
InChIKey
XUMDXPONOCRKLE-LDADJPATSA-N
Compound name
3-benzyl-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

292.13242 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13970 168.0
[M+Na]+ 315.12164 177.1
[M-H]- 291.12514 174.4
[M+NH4]+ 310.16624 180.7
[M+K]+ 331.09558 170.5
[M+H-H2O]+ 275.12968 157.3
[M+HCOO]- 337.13062 191.1
[M+CH3COO]- 351.14627 179.3
[M+Na-2H]- 313.10709 172.5
[M]+ 292.13187 168.2
[M]- 292.13297 168.2
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.