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]+ 312.053636 164.7
[M+Na]+ 334.035578 174.3
[M-H]- 310.039084 171.3
[M+NH4]+ 329.080183 183.2
[M+K]+ 350.009518 172.5
[M+H-H2O]+ 294.043620 161.0
[M+HCOO]- 356.044561 178.8
[M+CH3COO]- 370.060211 196.8
[M+Na-2H]- 332.021026 164.7
[M]+ 311.04581142 169.0
[M]- 311.04690858 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.