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]+ 194.08455 142.1
[M+Na]+ 216.06649 147.2
[M-H]- 192.06999 142.3
[M+NH4]+ 211.11109 161.3
[M+K]+ 232.04043 147.5
[M+H-H2O]+ 176.07453 136.4
[M+HCOO]- 238.07547 157.9
[M+CH3COO]- 252.09112 186.6
[M+Na-2H]- 214.05194 140.9
[M]+ 193.07672 145.3
[M]- 193.07782 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.