CID 160784

Succinylmonocholine

Structural Information

Molecular Formula
C9H18NO4
SMILES
C[N+](C)(C)CCOC(=O)CCC(=O)O
InChI
InChI=1S/C9H17NO4/c1-10(2,3)6-7-14-9(13)5-4-8(11)12/h4-7H2,1-3H3/p+1
InChIKey
JQLBLDAELQDYMK-UHFFFAOYSA-O
Compound name
2-(3-carboxypropanoyloxy)ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

158
Patents

204.12358 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.13086 143.0
[M+Na]+ 227.11280 148.7
[M-H]- 203.11630 143.4
[M+NH4]+ 222.15740 161.8
[M+K]+ 243.08674 143.9
[M+H-H2O]+ 187.12084 141.0
[M+HCOO]- 249.12178 164.3
[M+CH3COO]- 263.13743 181.2
[M+Na-2H]- 225.09825 149.8
[M]+ 204.12303 145.3
[M]- 204.12413 145.3
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