CID 2513541

4-(3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonamido)benzoic acid

Structural Information

Molecular Formula
C16H15NO6S
SMILES
C1COC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)C(=O)O)OC1
InChI
InChI=1S/C16H15NO6S/c18-16(19)11-2-4-12(5-3-11)17-24(20,21)13-6-7-14-15(10-13)23-9-1-8-22-14/h2-7,10,17H,1,8-9H2,(H,18,19)
InChIKey
SQTOMTSEXVXPPS-UHFFFAOYSA-N
Compound name
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

349.062 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.069276 175.5
[M+Na]+ 372.051218 179.4
[M-H]- 348.054724 183.6
[M+NH4]+ 367.095823 185.0
[M+K]+ 388.025158 183.9
[M+H-H2O]+ 332.059260 169.5
[M+HCOO]- 394.060201 187.9
[M+CH3COO]- 408.075851 207.8
[M+Na-2H]- 370.036666 181.2
[M]+ 349.06145142 174.9
[M]- 349.06254858 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.