CID 735250

1866-38-2

Structural Information

Molecular Formula
C9H7ClO2
SMILES
C1=CC(=CC(=C1)Cl)/C=C/C(=O)O
InChI
InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
InChIKey
FFKGOJWPSXRALK-SNAWJCMRSA-N
Compound name
(E)-3-(3-chlorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

785
Patents

182.01346 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.020736 133.7
[M+Na]+ 205.002678 142.9
[M-H]- 181.006184 136.3
[M+NH4]+ 200.047283 154.0
[M+K]+ 220.976618 138.4
[M+H-H2O]+ 165.010720 129.6
[M+HCOO]- 227.011661 152.2
[M+CH3COO]- 241.027311 176.1
[M+Na-2H]- 202.988126 139.2
[M]+ 182.01291142 135.0
[M]- 182.01400858 135.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe