CID 1554743

3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

Structural Information

Molecular Formula
C10H9ClO4
SMILES
COC1=C(C(=CC(=C1)/C=C/C(=O)O)Cl)O
InChI
InChI=1S/C10H9ClO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+
InChIKey
JPBRRRVTXWVBIF-NSCUHMNNSA-N
Compound name
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

228.01894 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02622 142.9
[M+Na]+ 251.00816 152.9
[M-H]- 227.01166 144.7
[M+NH4]+ 246.05276 161.2
[M+K]+ 266.98210 148.5
[M+H-H2O]+ 211.01620 139.0
[M+HCOO]- 273.01714 160.0
[M+CH3COO]- 287.03279 183.2
[M+Na-2H]- 248.99361 146.1
[M]+ 228.01839 146.4
[M]- 228.01949 146.4
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.