CID 92844214

624725-37-7

Structural Information

Molecular Formula
C18H16N6O3
SMILES
CC1=C(N=NN1C2=CC(=CC=C2)[N+](=O)[O-])/C(=N/NC(=O)C3=CC=CC=C3)/C
InChI
InChI=1S/C18H16N6O3/c1-12(19-21-18(25)14-7-4-3-5-8-14)17-13(2)23(22-20-17)15-9-6-10-16(11-15)24(26)27/h3-11H,1-2H3,(H,21,25)/b19-12+
InChIKey
IIPNWUAPALGKKV-XDHOZWIPSA-N
Compound name
N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1284 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13568 182.0
[M+Na]+ 387.11762 186.8
[M-H]- 363.12112 190.0
[M+NH4]+ 382.16222 190.5
[M+K]+ 403.09156 178.7
[M+H-H2O]+ 347.12566 174.8
[M+HCOO]- 409.12660 206.1
[M+CH3COO]- 423.14225 215.5
[M+Na-2H]- 385.10307 187.7
[M]+ 364.12785 180.6
[M]- 364.12895 180.6
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.