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]+ 215.010556 137.9
[M+Na]+ 236.992498 147.5
[M-H]- 212.996004 141.0
[M+NH4]+ 232.037103 157.0
[M+K]+ 252.966438 144.7
[M+H-H2O]+ 197.000540 133.7
[M+HCOO]- 259.001481 155.9
[M+CH3COO]- 273.017131 182.4
[M+Na-2H]- 234.977946 141.6
[M]+ 214.00273142 141.9
[M]- 214.00382858 141.9
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