CID 115336099

1548085-92-2

Structural Information

Molecular Formula
C9H11NO4S2
SMILES
C1CS(=O)(=O)CC1C2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C9H11NO4S2/c11-8(12)3-7-4-15-9(10-7)6-1-2-16(13,14)5-6/h4,6H,1-3,5H2,(H,11,12)
InChIKey
MRFONOUDCDVXKN-UHFFFAOYSA-N
Compound name
2-[2-(1,1-dioxothiolan-3-yl)-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.01294 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02022 155.0
[M+Na]+ 284.00216 164.5
[M-H]- 260.00566 159.7
[M+NH4]+ 279.04676 175.9
[M+K]+ 299.97610 161.2
[M+H-H2O]+ 244.01020 151.2
[M+HCOO]- 306.01114 166.8
[M+CH3COO]- 320.02679 185.2
[M+Na-2H]- 281.98761 153.2
[M]+ 261.01239 157.8
[M]- 261.01349 157.8
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.