CID 160766

Sulfobetaine

Structural Information

Molecular Formula
C4H9O2S
SMILES
C[S+](C)CC(=O)O
InChI
InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1
InChIKey
PSBDWGZCVUAZQS-UHFFFAOYSA-O
Compound name
carboxymethyl(dimethyl)sulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

31334
Patents

121.032326 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.03960 120.3
[M+Na]+ 144.02154 127.5
[M-H]- 120.02505 120.1
[M+NH4]+ 139.06615 142.2
[M+K]+ 159.99548 121.7
[M+H-H2O]+ 104.02959 119.0
[M+HCOO]- 166.03053 136.1
[M+CH3COO]- 180.04618 160.2
[M+Na-2H]- 142.00699 124.3
[M]+ 121.03178 120.3
[M]- 121.03287 120.3
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