CID 117056

Alpha-(p-isopropylphenyl)-o-toluic acid

Structural Information

Molecular Formula
C17H18O2
SMILES
CC(C)C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H18O2/c1-12(2)14-9-7-13(8-10-14)11-15-5-3-4-6-16(15)17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)
InChIKey
XPRRFYQYOQSCRG-UHFFFAOYSA-N
Compound name
2-[(4-propan-2-ylphenyl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.137956 159.0
[M+Na]+ 277.119898 165.4
[M-H]- 253.123404 164.3
[M+NH4]+ 272.164503 175.2
[M+K]+ 293.093838 161.5
[M+H-H2O]+ 237.127940 151.8
[M+HCOO]- 299.128881 179.5
[M+CH3COO]- 313.144531 195.7
[M+Na-2H]- 275.105346 161.1
[M]+ 254.13013142 159.0
[M]- 254.13122858 159.0
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

No patent data available for this compound.