CID 5789608

3-methyl-n'-{(z)-1-[5-methyl-1-(3-nitrophenyl)-1h-1,2,3-triazol-4-yl]ethylidene}-4-nitrobenzohydrazide

Structural Information

Molecular Formula
C19H17N7O5
SMILES
CC1=C(C=CC(=C1)C(=O)N/N=C(/C)\C2=C(N(N=N2)C3=CC(=CC=C3)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C19H17N7O5/c1-11-9-14(7-8-17(11)26(30)31)19(27)22-20-12(2)18-13(3)24(23-21-18)15-5-4-6-16(10-15)25(28)29/h4-10H,1-3H3,(H,22,27)/b20-12-
InChIKey
OUBGGTFGNAHWAI-NDENLUEZSA-N
Compound name
3-methyl-N-[(Z)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.12912 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.13640 195.5
[M+Na]+ 446.11834 198.5
[M-H]- 422.12184 203.6
[M+NH4]+ 441.16294 200.4
[M+K]+ 462.09228 186.9
[M+H-H2O]+ 406.12638 192.4
[M+HCOO]- 468.12732 218.8
[M+CH3COO]- 482.14297 221.9
[M+Na-2H]- 444.10379 202.2
[M]+ 423.12857 192.7
[M]- 423.12967 192.7
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

No patent data available for this compound.