CID 117055

Benzoic acid, 2-[(4-dodecylphenyl)methyl]-

Structural Information

Molecular Formula
C26H36O2
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C26H36O2/c1-2-3-4-5-6-7-8-9-10-11-14-22-17-19-23(20-18-22)21-24-15-12-13-16-25(24)26(27)28/h12-13,15-20H,2-11,14,21H2,1H3,(H,27,28)
InChIKey
IETZQXITVDPXRF-UHFFFAOYSA-N
Compound name
2-[(4-dodecylphenyl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.27155 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.27883 200.3
[M+Na]+ 403.26077 202.9
[M-H]- 379.26427 203.7
[M+NH4]+ 398.30537 211.2
[M+K]+ 419.23471 196.3
[M+H-H2O]+ 363.26881 191.0
[M+HCOO]- 425.26975 218.6
[M+CH3COO]- 439.28540 221.5
[M+Na-2H]- 401.24622 198.6
[M]+ 380.27100 203.9
[M]- 380.27210 203.9
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.