CID 72972

4-isopropoxybenzoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
CC(C)OC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey
ZVERWTXKKWSSHH-UHFFFAOYSA-N
Compound name
4-propan-2-yloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

812
Patents

180.07864 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.085916 137.0
[M+Na]+ 203.067858 144.2
[M-H]- 179.071364 139.6
[M+NH4]+ 198.112463 156.4
[M+K]+ 219.041798 143.2
[M+H-H2O]+ 163.075900 131.6
[M+HCOO]- 225.076841 158.7
[M+CH3COO]- 239.092491 179.8
[M+Na-2H]- 201.053306 141.1
[M]+ 180.07809142 138.2
[M]- 180.07918858 138.2
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