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

7
Patents

196.02911 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.036386 138.1
[M+Na]+ 219.018328 146.6
[M-H]- 195.021834 140.7
[M+NH4]+ 214.062933 157.8
[M+K]+ 234.992268 142.3
[M+H-H2O]+ 179.026370 133.9
[M+HCOO]- 241.027311 155.3
[M+CH3COO]- 255.042961 180.0
[M+Na-2H]- 217.003776 141.9
[M]+ 196.02856142 139.1
[M]- 196.02965858 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