CID 43639

61413-61-4

Structural Information

Molecular Formula
C17H31N2O2
SMILES
CCCCCCCCCCCC(=O)OCN1C=C[N+](=C1)C
InChI
InChI=1S/C17H31N2O2/c1-3-4-5-6-7-8-9-10-11-12-17(20)21-16-19-14-13-18(2)15-19/h13-15H,3-12,16H2,1-2H3/q+1
InChIKey
HVEANJBGKQPJBJ-UHFFFAOYSA-N
Compound name
(3-methylimidazol-3-ium-1-yl)methyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

295.23856 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.24584 178.2
[M+Na]+ 318.22778 183.0
[M-H]- 294.23128 178.1
[M+NH4]+ 313.27238 192.6
[M+K]+ 334.20172 174.6
[M+H-H2O]+ 278.23582 172.2
[M+HCOO]- 340.23676 197.6
[M+CH3COO]- 354.25241 198.4
[M+Na-2H]- 316.21323 180.3
[M]+ 295.23801 183.1
[M]- 295.23911 183.1
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