CID 2820813

2-(acetyloxy)-5-chlorobenzoic acid

Structural Information

Molecular Formula
C9H7ClO4
SMILES
CC(=O)OC1=C(C=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C9H7ClO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKey
CNWHHQWYXIPHGY-UHFFFAOYSA-N
Compound name
2-acetyloxy-5-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

214.00328 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe