CID 78884

5205-95-8

Structural Information

Molecular Formula
C12H25N2O4S
SMILES
CC(=C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O
InChI
InChI=1S/C12H24N2O4S/c1-11(2)12(15)13-7-5-8-14(3,4)9-6-10-19(16,17)18/h1,5-10H2,2-4H3,(H-,13,15,16,17,18)/p+1
InChIKey
OIETYYKGJGVJFT-UHFFFAOYSA-O
Compound name
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1774
Patents

293.1535 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.16078 162.9
[M+Na]+ 316.14272 166.4
[M-H]- 292.14622 162.6
[M+NH4]+ 311.18732 177.8
[M+K]+ 332.11666 158.9
[M+H-H2O]+ 276.15076 159.8
[M+HCOO]- 338.15170 177.3
[M+CH3COO]- 352.16735 197.2
[M+Na-2H]- 314.12817 167.4
[M]+ 293.15295 165.0
[M]- 293.15405 165.0
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