CID 45050953

3-(2-chloro-3-methoxyphenyl)-2-cyano-2-propenoic acid

Structural Information

Molecular Formula
C11H8ClNO3
SMILES
COC1=CC=CC(=C1Cl)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C11H8ClNO3/c1-16-9-4-2-3-7(10(9)12)5-8(6-13)11(14)15/h2-5H,1H3,(H,14,15)/b8-5+
InChIKey
QSZJLVPCWAOWJL-VMPITWQZSA-N
Compound name
(E)-3-(2-chloro-3-methoxyphenyl)-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.01927 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.02655 146.4
[M+Na]+ 260.00849 158.0
[M+NH4]+ 255.05309 150.0
[M+K]+ 275.98243 149.8
[M-H]- 236.01199 139.6
[M+Na-2H]- 257.99394 148.9
[M]+ 237.01872 145.4
[M]- 237.01982 145.4
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.