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]+ 262.020216 155.0
[M+Na]+ 284.002158 164.5
[M-H]- 260.005664 159.7
[M+NH4]+ 279.046763 175.9
[M+K]+ 299.976098 161.2
[M+H-H2O]+ 244.010200 151.2
[M+HCOO]- 306.011141 166.8
[M+CH3COO]- 320.026791 185.2
[M+Na-2H]- 281.987606 153.2
[M]+ 261.01239142 157.8
[M]- 261.01348858 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.