CID 37851

Thiocholine

Structural Information

Molecular Formula
C5H14NS
SMILES
C[N+](C)(C)CCS
InChI
InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1
InChIKey
VFUGTBZQGUVGEX-UHFFFAOYSA-O
Compound name
trimethyl(2-sulfanylethyl)azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

328
References

1538
Patents

120.084694 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.09197 118.8
[M+Na]+ 143.07391 126.4
[M-H]- 119.07742 121.4
[M+NH4]+ 138.11852 142.5
[M+K]+ 159.04785 121.2
[M+H-H2O]+ 103.08195 117.2
[M+HCOO]- 165.08290 138.0
[M+CH3COO]- 179.09854 169.6
[M+Na-2H]- 141.05936 126.6
[M]+ 120.08415 120.4
[M]- 120.08524 120.4
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