CID 22929576

41684-06-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

214.00328 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.01056 137.9
[M+Na]+ 236.99250 147.5
[M-H]- 212.99600 141.0
[M+NH4]+ 232.03710 157.0
[M+K]+ 252.96644 144.7
[M+H-H2O]+ 197.00054 133.7
[M+HCOO]- 259.00148 155.9
[M+CH3COO]- 273.01713 182.4
[M+Na-2H]- 234.97795 141.6
[M]+ 214.00273 141.9
[M]- 214.00383 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