CID 6335530

Einecs 266-499-4

Structural Information

Molecular Formula
C17H31N2O5
SMILES
CCCCCCCCC1=NCC[N+]1(CCOCC(=O)O)C(=O)OC
InChI
InChI=1S/C17H30N2O5/c1-3-4-5-6-7-8-9-15-18-10-11-19(15,17(22)23-2)12-13-24-14-16(20)21/h3-14H2,1-2H3/p+1
InChIKey
ZKFYOENYOJPEOV-UHFFFAOYSA-O
Compound name
2-[2-(1-methoxycarbonyl-2-octyl-4,5-dihydroimidazol-1-ium-1-yl)ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.2233 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.23058 182.9
[M+Na]+ 366.21252 186.7
[M-H]- 342.21602 181.5
[M+NH4]+ 361.25712 196.5
[M+K]+ 382.18646 179.3
[M+H-H2O]+ 326.22056 178.4
[M+HCOO]- 388.22150 199.1
[M+CH3COO]- 402.23715 200.4
[M+Na-2H]- 364.19797 184.6
[M]+ 343.22275 187.2
[M]- 343.22385 187.2
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.