CID 163337777

(2s)-2-(dimethylamino)-4-methanesulfinylbutanoic acid

Structural Information

Molecular Formula
C7H15NO3S
SMILES
CN(C)[C@@H](CCS(=O)C)C(=O)O
InChI
InChI=1S/C7H15NO3S/c1-8(2)6(7(9)10)4-5-12(3)11/h6H,4-5H2,1-3H3,(H,9,10)/t6-,12?/m0/s1
InChIKey
DCWRIRBRXUCSSF-RLWMBFFFSA-N
Compound name
(2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.07727 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.084546 142.1
[M+Na]+ 216.066488 147.2
[M-H]- 192.069994 142.3
[M+NH4]+ 211.111093 161.3
[M+K]+ 232.040428 147.5
[M+H-H2O]+ 176.074530 136.4
[M+HCOO]- 238.075471 157.9
[M+CH3COO]- 252.091121 186.6
[M+Na-2H]- 214.051936 140.9
[M]+ 193.07672142 145.3
[M]- 193.07781858 145.3
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

No patent data available for this compound.