CID 43112149

1040074-58-5

Structural Information

Molecular Formula
C13H13NO6S
SMILES
C1CC(OC1)CN2C(=O)C3=C(S2(=O)=O)C=C(C=C3)C(=O)O
InChI
InChI=1S/C13H13NO6S/c15-12-10-4-3-8(13(16)17)6-11(10)21(18,19)14(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,16,17)
InChIKey
XVBZSMNBPKYVMI-UHFFFAOYSA-N
Compound name
1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.04636 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05364 164.7
[M+Na]+ 334.03558 174.3
[M-H]- 310.03908 171.3
[M+NH4]+ 329.08018 183.2
[M+K]+ 350.00952 172.5
[M+H-H2O]+ 294.04362 161.0
[M+HCOO]- 356.04456 178.8
[M+CH3COO]- 370.06021 196.8
[M+Na-2H]- 332.02103 164.7
[M]+ 311.04581 169.0
[M]- 311.04691 169.0
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.