CID 5840736

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

Structural Information

Molecular Formula
C18H14ClN7O5
SMILES
CC1=C(N=NN1C2=CC(=CC=C2)[N+](=O)[O-])/C(=N\NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl)/C
InChI
InChI=1S/C18H14ClN7O5/c1-10(20-22-18(27)15-7-6-14(26(30)31)9-16(15)19)17-11(2)24(23-21-17)12-4-3-5-13(8-12)25(28)29/h3-9H,1-2H3,(H,22,27)/b20-10-
InChIKey
QBKGAODQYKBDKF-JMIUGGIZSA-N
Compound name
2-chloro-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

443.0745 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.08178 200.2
[M+Na]+ 466.06372 203.5
[M-H]- 442.06722 207.7
[M+NH4]+ 461.10832 204.9
[M+K]+ 482.03766 191.3
[M+H-H2O]+ 426.07176 197.7
[M+HCOO]- 488.07270 219.1
[M+CH3COO]- 502.08835 222.4
[M+Na-2H]- 464.04917 206.3
[M]+ 443.07395 199.2
[M]- 443.07505 199.2
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.