CID 201887

3-isopropylsalicylic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
CC(C)C1=C(C(=CC=C1)C(=O)O)O
InChI
InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3,(H,12,13)
InChIKey
XGAYQDWZIPRBPF-UHFFFAOYSA-N
Compound name
2-hydroxy-3-propan-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2220
Patents

180.07864 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 136.9
[M+Na]+ 203.06786 144.6
[M-H]- 179.07136 138.4
[M+NH4]+ 198.11246 155.9
[M+K]+ 219.04180 142.7
[M+H-H2O]+ 163.07590 132.0
[M+HCOO]- 225.07684 157.0
[M+CH3COO]- 239.09249 178.5
[M+Na-2H]- 201.05331 139.8
[M]+ 180.07809 136.6
[M]- 180.07919 136.6
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