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]+ 255.13796 159.0
[M+Na]+ 277.11990 165.4
[M-H]- 253.12340 164.3
[M+NH4]+ 272.16450 175.2
[M+K]+ 293.09384 161.5
[M+H-H2O]+ 237.12794 151.8
[M+HCOO]- 299.12888 179.5
[M+CH3COO]- 313.14453 195.7
[M+Na-2H]- 275.10535 161.1
[M]+ 254.13013 159.0
[M]- 254.13123 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.