CID 47263

Cetaben

Structural Information

Molecular Formula
C23H39NO2
SMILES
CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24-22-18-16-21(17-19-22)23(25)26/h16-19,24H,2-15,20H2,1H3,(H,25,26)
InChIKey
QXWKHSSBFQDQPR-UHFFFAOYSA-N
Compound name
4-(hexadecylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

325
Patents

361.29807 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.30535 197.0
[M+Na]+ 384.28729 197.8
[M-H]- 360.29079 196.7
[M+NH4]+ 379.33189 208.6
[M+K]+ 400.26123 192.5
[M+H-H2O]+ 344.29533 188.4
[M+HCOO]- 406.29627 215.9
[M+CH3COO]- 420.31192 220.8
[M+Na-2H]- 382.27274 195.5
[M]+ 361.29752 201.2
[M]- 361.29862 201.2
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.