CID 196080

2825006-19-5

Structural Information

Molecular Formula
C5H9NO2S
SMILES
C1CNC(SC1)C(=O)O
InChI
InChI=1S/C5H9NO2S/c7-5(8)4-6-2-1-3-9-4/h4,6H,1-3H2,(H,7,8)
InChIKey
IESZQYHPXVRLMD-UHFFFAOYSA-N
Compound name
1,3-thiazinane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

147.0354 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.04268 128.8
[M+Na]+ 170.02462 134.0
[M-H]- 146.02812 127.7
[M+NH4]+ 165.06922 147.4
[M+K]+ 185.99856 131.7
[M+H-H2O]+ 130.03266 123.4
[M+HCOO]- 192.03360 140.3
[M+CH3COO]- 206.04925 165.6
[M+Na-2H]- 168.01007 130.7
[M]+ 147.03485 123.5
[M]- 147.03595 123.5
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