CID 54242156

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

Structural Information

Molecular Formula
C10H11ClO2
SMILES
CC(C)C1=C(C=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C10H11ClO2/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6H,1-2H3,(H,12,13)
InChIKey
QQTIONOTZKDOIE-UHFFFAOYSA-N
Compound name
3-chloro-4-propan-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

198.04475 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.052026 138.2
[M+Na]+ 221.033968 147.2
[M-H]- 197.037474 141.0
[M+NH4]+ 216.078573 158.1
[M+K]+ 237.007908 143.6
[M+H-H2O]+ 181.042010 134.2
[M+HCOO]- 243.042951 155.2
[M+CH3COO]- 257.058601 182.7
[M+Na-2H]- 219.019416 141.3
[M]+ 198.04420142 140.4
[M]- 198.04529858 140.4
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