CID 486

Choline sulfate

Structural Information

Molecular Formula
C5H14NO4S
SMILES
C[N+](C)(C)CCOS(=O)(=O)O
InChI
InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1
InChIKey
WXCQAWGXWVRCGP-UHFFFAOYSA-O
Compound name
trimethyl(2-sulfooxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20473
References

529
Patents

184.06436 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.07164 131.7
[M+Na]+ 207.05358 139.2
[M-H]- 183.05708 132.8
[M+NH4]+ 202.09818 151.8
[M+K]+ 223.02752 133.6
[M+H-H2O]+ 167.06162 130.2
[M+HCOO]- 229.06256 149.2
[M+CH3COO]- 243.07821 172.6
[M+Na-2H]- 205.03903 140.9
[M]+ 184.06381 135.0
[M]- 184.06491 135.0
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