CID 9905128

B-5354a

Structural Information

Molecular Formula
C19H29NO3
SMILES
CCCCCC/C=C/CCCCOC(=O)C1=CC(=C(C=C1)N)O
InChI
InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h7-8,12-13,15,21H,2-6,9-11,14,20H2,1H3/b8-7+
InChIKey
VQINXDJJUFXHFW-BQYQJAHWSA-N
Compound name
[(E)-dodec-5-enyl] 4-amino-3-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

319.21475 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.222026 181.6
[M+Na]+ 342.203968 185.5
[M-H]- 318.207474 182.1
[M+NH4]+ 337.248573 195.0
[M+K]+ 358.177908 180.8
[M+H-H2O]+ 302.212010 173.9
[M+HCOO]- 364.212951 201.7
[M+CH3COO]- 378.228601 209.5
[M+Na-2H]- 340.189416 180.5
[M]+ 319.21420142 184.3
[M]- 319.21529858 184.3
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