CID 68797

Omonasteine

Structural Information

Molecular Formula
C5H9NO2S
SMILES
C1CSCNC1C(=O)O
InChI
InChI=1S/C5H9NO2S/c7-5(8)4-1-2-9-3-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey
JZKHUBWXBZINMO-UHFFFAOYSA-N
Compound name
1,3-thiazinane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

124
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.