CID 28791453

3-(3-chlorophenyl)but-2-enoic acid

Structural Information

Molecular Formula
C10H9ClO2
SMILES
C/C(=C\C(=O)O)/C1=CC(=CC=C1)Cl
InChI
InChI=1S/C10H9ClO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)/b7-5+
InChIKey
AXCCQHVRLZOUFS-FNORWQNLSA-N
Compound name
(E)-3-(3-chlorophenyl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

196.02911 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03639 138.1
[M+Na]+ 219.01833 146.6
[M-H]- 195.02183 140.7
[M+NH4]+ 214.06293 157.8
[M+K]+ 234.99227 142.3
[M+H-H2O]+ 179.02637 133.9
[M+HCOO]- 241.02731 155.3
[M+CH3COO]- 255.04296 180.0
[M+Na-2H]- 217.00378 141.9
[M]+ 196.02856 139.1
[M]- 196.02966 139.1
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

patents stripe