CID 62231451

2-(dihexylcarbamoyl)acetic acid

Structural Information

Molecular Formula
C15H29NO3
SMILES
CCCCCCN(CCCCCC)C(=O)CC(=O)O
InChI
InChI=1S/C15H29NO3/c1-3-5-7-9-11-16(12-10-8-6-4-2)14(17)13-15(18)19/h3-13H2,1-2H3,(H,18,19)
InChIKey
AIHQUMSKDDENBY-UHFFFAOYSA-N
Compound name
3-(dihexylamino)-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

271.21475 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.222026 171.8
[M+Na]+ 294.203968 174.3
[M-H]- 270.207474 170.6
[M+NH4]+ 289.248573 187.7
[M+K]+ 310.177908 173.4
[M+H-H2O]+ 254.212010 165.1
[M+HCOO]- 316.212951 191.8
[M+CH3COO]- 330.228601 205.1
[M+Na-2H]- 292.189416 170.5
[M]+ 271.21420142 176.6
[M]- 271.21529858 176.6
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