CID 83075

13039-35-5

Structural Information

Molecular Formula
C14H27N2O3
SMILES
CCCCCCCC1=NCC[N+]1(CCO)CC(=O)O
InChI
InChI=1S/C14H26N2O3/c1-2-3-4-5-6-7-13-15-8-9-16(13,10-11-17)12-14(18)19/h17H,2-12H2,1H3/p+1
InChIKey
IGYYYMBAPCNKSD-UHFFFAOYSA-O
Compound name
2-[2-heptyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

271.20218 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.20946 165.3
[M+Na]+ 294.19140 174.7
[M+NH4]+ 289.23600 172.6
[M+K]+ 310.16534 170.2
[M-H]- 270.19490 164.6
[M+Na-2H]- 292.17685 168.6
[M]+ 271.20163 166.5
[M]- 271.20273 166.5
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

No patent data available for this compound.