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

1307
Patents

234.1164 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.123676 157.4
[M+Na]+ 257.105618 165.4
[M-H]- 233.109124 157.8
[M+NH4]+ 252.150223 173.7
[M+K]+ 273.079558 158.8
[M+H-H2O]+ 217.113660 149.1
[M+HCOO]- 279.114601 168.2
[M+CH3COO]- 293.130251 191.9
[M+Na-2H]- 255.091066 162.3
[M]+ 234.11585142 155.0
[M]- 234.11694858 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.