CID 188242

3,4-dehydrothiomorpholine-3-carboxylate

Structural Information

Molecular Formula
C5H7NO2S
SMILES
C1CSCC(=N1)C(=O)O
InChI
InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)
InChIKey
HRXJCQXGAHSUJC-UHFFFAOYSA-N
Compound name
3,6-dihydro-2H-1,4-thiazine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

88
Patents

145.01974 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.02702 126.4
[M+Na]+ 168.00896 133.1
[M-H]- 144.01246 127.2
[M+NH4]+ 163.05356 146.0
[M+K]+ 183.98290 131.5
[M+H-H2O]+ 128.01700 120.7
[M+HCOO]- 190.01794 140.9
[M+CH3COO]- 204.03359 167.8
[M+Na-2H]- 165.99441 129.7
[M]+ 145.01919 124.4
[M]- 145.02029 124.4
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