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
1
Annotation Hits

19
References

72
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

literature stripe

Patent stripe

patents stripe