CID 586148

3-dodecanoylamino-benzoic acid

Structural Information

Molecular Formula
C19H29NO3
SMILES
CCCCCCCCCCCC(=O)NC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-10-14-18(21)20-17-13-11-12-16(15-17)19(22)23/h11-13,15H,2-10,14H2,1H3,(H,20,21)(H,22,23)
InChIKey
VIUQAJGCGOXPGF-UHFFFAOYSA-N
Compound name
3-(dodecanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

319.21475 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.22203 181.7
[M+Na]+ 342.20397 184.4
[M-H]- 318.20747 182.4
[M+NH4]+ 337.24857 194.9
[M+K]+ 358.17791 180.5
[M+H-H2O]+ 302.21201 173.9
[M+HCOO]- 364.21295 201.5
[M+CH3COO]- 378.22860 210.3
[M+Na-2H]- 340.18942 181.2
[M]+ 319.21420 184.5
[M]- 319.21530 184.5
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

patents stripe