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 150.3
[M+Na]+ 260.00849 161.2
[M-H]- 236.01199 152.8
[M+NH4]+ 255.05309 166.7
[M+K]+ 275.98243 156.4
[M+H-H2O]+ 220.01653 139.4
[M+HCOO]- 282.01747 164.5
[M+CH3COO]- 296.03312 199.1
[M+Na-2H]- 257.99394 152.5
[M]+ 237.01872 148.1
[M]- 237.01982 148.1
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.