CID 22597728

3-chloro-4-(propan-2-yloxy)benzoic acid

Structural Information

Molecular Formula
C10H11ClO3
SMILES
CC(C)OC1=C(C=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C10H11ClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)
InChIKey
QXSPLPLQLJAPSM-UHFFFAOYSA-N
Compound name
3-chloro-4-propan-2-yloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

316
Patents

214.03967 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.046946 141.1
[M+Na]+ 237.028888 150.0
[M-H]- 213.032394 143.9
[M+NH4]+ 232.073493 160.3
[M+K]+ 253.002828 147.0
[M+H-H2O]+ 197.036930 136.9
[M+HCOO]- 259.037871 158.3
[M+CH3COO]- 273.053521 184.8
[M+Na-2H]- 235.014336 144.2
[M]+ 214.03912142 144.8
[M]- 214.04021858 144.8
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