CID 11984304

84915-43-5

Structural Information

Molecular Formula
C7H13NO2S
SMILES
CC1([C@@H](NCCS1)C(=O)O)C
InChI
InChI=1S/C7H13NO2S/c1-7(2)5(6(9)10)8-3-4-11-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKey
PPNGSCRYZMXTEK-YFKPBYRVSA-N
Compound name
(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

175.0667 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.073976 136.3
[M+Na]+ 198.055918 142.3
[M-H]- 174.059424 135.5
[M+NH4]+ 193.100523 156.2
[M+K]+ 214.029858 140.0
[M+H-H2O]+ 158.063960 131.9
[M+HCOO]- 220.064901 147.2
[M+CH3COO]- 234.080551 172.4
[M+Na-2H]- 196.041366 138.1
[M]+ 175.06615142 132.6
[M]- 175.06724858 132.6
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