CID 6455322

66410-82-0

Structural Information

Molecular Formula
C11H13NO6S
SMILES
CNS(=O)(=O)C1=CC(=C2C(=C1)OCCCO2)C(=O)O
InChI
InChI=1S/C11H13NO6S/c1-12-19(15,16)7-5-8(11(13)14)10-9(6-7)17-3-2-4-18-10/h5-6,12H,2-4H2,1H3,(H,13,14)
InChIKey
NVPVEVRROMBZSH-UHFFFAOYSA-N
Compound name
8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

287.04636 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.053636 156.5
[M+Na]+ 310.035578 160.8
[M-H]- 286.039084 161.8
[M+NH4]+ 305.080183 168.7
[M+K]+ 326.009518 166.3
[M+H-H2O]+ 270.043620 151.4
[M+HCOO]- 332.044561 168.9
[M+CH3COO]- 346.060211 197.2
[M+Na-2H]- 308.021026 162.3
[M]+ 287.04581142 156.5
[M]- 287.04690858 156.5
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

patents stripe