CID 20388283

4-chloro-3-formylbenzoic acid

Structural Information

Molecular Formula
C8H5ClO3
SMILES
C1=CC(=C(C=C1C(=O)O)C=O)Cl
InChI
InChI=1S/C8H5ClO3/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-4H,(H,11,12)
InChIKey
AMZDKMDHDIKPKK-UHFFFAOYSA-N
Compound name
4-chloro-3-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

183.99272 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.00000 130.7
[M+Na]+ 206.98194 141.1
[M-H]- 182.98544 133.9
[M+NH4]+ 202.02654 151.1
[M+K]+ 222.95588 137.4
[M+H-H2O]+ 166.98998 126.8
[M+HCOO]- 228.99092 149.8
[M+CH3COO]- 243.00657 177.0
[M+Na-2H]- 204.96739 136.2
[M]+ 183.99217 133.5
[M]- 183.99327 133.5
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