CID 6524774

Cyanoglyoxylic acid isopropyl ester 2-(3-chloro-4-nitrophenyl)hydrazone

Structural Information

Molecular Formula
C12H11ClN4O4
SMILES
CC(C)OC(=O)/C(=N\NC1=CC(=C(C=C1)[N+](=O)[O-])Cl)/C#N
InChI
InChI=1S/C12H11ClN4O4/c1-7(2)21-12(18)10(6-14)16-15-8-3-4-11(17(19)20)9(13)5-8/h3-5,7,15H,1-2H3/b16-10-
InChIKey
RGIFNSIZZKAANV-YBEGLDIGSA-N
Compound name
propan-2-yl (2Z)-2-[(3-chloro-4-nitrophenyl)hydrazinylidene]-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.04688 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05416 174.5
[M+Na]+ 333.03610 181.6
[M-H]- 309.03960 178.1
[M+NH4]+ 328.08070 187.2
[M+K]+ 349.01004 175.6
[M+H-H2O]+ 293.04414 165.7
[M+HCOO]- 355.04508 192.1
[M+CH3COO]- 369.06073 214.2
[M+Na-2H]- 331.02155 176.5
[M]+ 310.04633 171.0
[M]- 310.04743 171.0
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.