CID 84668538

5-chloro-2-(propan-2-yl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

198.04475 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05203 138.2
[M+Na]+ 221.03397 147.2
[M-H]- 197.03747 141.0
[M+NH4]+ 216.07857 158.1
[M+K]+ 237.00791 143.6
[M+H-H2O]+ 181.04201 134.2
[M+HCOO]- 243.04295 155.2
[M+CH3COO]- 257.05860 182.7
[M+Na-2H]- 219.01942 141.3
[M]+ 198.04420 140.4
[M]- 198.04530 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