CID 541479

4-(4-tert-butylphenyl)benzoic acid

Structural Information

Molecular Formula
C17H18O2
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H18O2/c1-17(2,3)15-10-8-13(9-11-15)12-4-6-14(7-5-12)16(18)19/h4-11H,1-3H3,(H,18,19)
InChIKey
HZIOPONJCVOCFE-UHFFFAOYSA-N
Compound name
4-(4-tert-butylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

126
Patents

254.13068 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.137956 158.6
[M+Na]+ 277.119898 165.8
[M-H]- 253.123404 164.3
[M+NH4]+ 272.164503 175.1
[M+K]+ 293.093838 162.0
[M+H-H2O]+ 237.127940 152.0
[M+HCOO]- 299.128881 178.5
[M+CH3COO]- 313.144531 194.5
[M+Na-2H]- 275.105346 162.8
[M]+ 254.13013142 158.7
[M]- 254.13122858 158.7
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