CID 5166689

70155-90-7

Structural Information

Molecular Formula
C10H20NO3S
SMILES
CC[N+](CC)(CCCS(=O)(=O)O)CC#C
InChI
InChI=1S/C10H19NO3S/c1-4-8-11(5-2,6-3)9-7-10-15(12,13)14/h1H,5-10H2,2-3H3/p+1
InChIKey
XTPJLNSARGBDNC-UHFFFAOYSA-O
Compound name
diethyl-prop-2-ynyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

630
Patents

234.1164 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.12368 157.4
[M+Na]+ 257.10562 165.4
[M-H]- 233.10912 157.8
[M+NH4]+ 252.15022 173.7
[M+K]+ 273.07956 158.8
[M+H-H2O]+ 217.11366 149.1
[M+HCOO]- 279.11460 168.2
[M+CH3COO]- 293.13025 191.9
[M+Na-2H]- 255.09107 162.3
[M]+ 234.11585 155.0
[M]- 234.11695 155.0
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.