CID 14372235

3-chloro-4-(methoxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C9H7ClO4
SMILES
COC(=O)C1=C(C=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C9H7ClO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)
InChIKey
IHWMWEIAAARWJH-UHFFFAOYSA-N
Compound name
3-chloro-4-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

214.00328 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.01056 139.7
[M+Na]+ 236.99250 152.3
[M+NH4]+ 232.03710 146.8
[M+K]+ 252.96644 147.7
[M-H]- 212.99600 139.8
[M+Na-2H]- 234.97795 144.9
[M]+ 214.00273 141.6
[M]- 214.00383 141.6
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