CID 637797

4-chlorocinnamic acid

Structural Information

Molecular Formula
C9H7ClO2
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)Cl
InChI
InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
InChIKey
GXLIFJYFGMHYDY-ZZXKWVIFSA-N
Compound name
(E)-3-(4-chlorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

4899
Patents

182.01346 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02074 133.7
[M+Na]+ 205.00268 142.9
[M-H]- 181.00618 136.3
[M+NH4]+ 200.04728 154.0
[M+K]+ 220.97662 138.4
[M+H-H2O]+ 165.01072 129.6
[M+HCOO]- 227.01166 152.2
[M+CH3COO]- 241.02731 176.1
[M+Na-2H]- 202.98813 139.2
[M]+ 182.01291 135.0
[M]- 182.01401 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