CID 7176209

5-chloro-2-formylbenzoic acid

Structural Information

Molecular Formula
C8H5ClO3
SMILES
C1=CC(=C(C=C1Cl)C(=O)O)C=O
InChI
InChI=1S/C8H5ClO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4H,(H,11,12)
InChIKey
NQAMSLASTWZONN-UHFFFAOYSA-N
Compound name
5-chloro-2-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

183.99272 Da
Monoisotopic Mass

1.7
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

literature stripe

Patent stripe

patents stripe