CID 6524772

Acetic acid, ((4-chlorophenyl)hydrazono)cyano-, 1-methylethyl ester

Structural Information

Molecular Formula
C12H12ClN3O2
SMILES
CC(C)OC(=O)/C(=N\NC1=CC=C(C=C1)Cl)/C#N
InChI
InChI=1S/C12H12ClN3O2/c1-8(2)18-12(17)11(7-14)16-15-10-5-3-9(13)4-6-10/h3-6,8,15H,1-2H3/b16-11-
InChIKey
QXGQEWIJWIDSQL-WJDWOHSUSA-N
Compound name
propan-2-yl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0618 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.069076 162.9
[M+Na]+ 288.051018 171.3
[M-H]- 264.054524 166.9
[M+NH4]+ 283.095623 178.4
[M+K]+ 304.024958 167.9
[M+H-H2O]+ 248.059060 150.2
[M+HCOO]- 310.060001 179.9
[M+CH3COO]- 324.075651 212.5
[M+Na-2H]- 286.036466 165.0
[M]+ 265.06125142 160.6
[M]- 265.06234858 160.6
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.