CID 86662544

83623-32-9

Structural Information

Molecular Formula
C13H27N2O4S
SMILES
CC(=C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)O
InChI
InChI=1S/C13H26N2O4S/c1-12(2)13(16)14-8-7-10-15(3,4)9-5-6-11-20(17,18)19/h1,5-11H2,2-4H3,(H-,14,16,17,18,19)/p+1
InChIKey
YVECQSLRWYXZTR-UHFFFAOYSA-O
Compound name
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

263
Patents

307.16916 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.17644 167.4
[M+Na]+ 330.15838 170.5
[M-H]- 306.16188 166.8
[M+NH4]+ 325.20298 181.7
[M+K]+ 346.13232 162.7
[M+H-H2O]+ 290.16642 164.1
[M+HCOO]- 352.16736 181.5
[M+CH3COO]- 366.18301 200.2
[M+Na-2H]- 328.14383 171.4
[M]+ 307.16861 169.8
[M]- 307.16971 169.8
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