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]+ 350.06928 175.5
[M+Na]+ 372.05122 179.4
[M-H]- 348.05472 183.6
[M+NH4]+ 367.09582 185.0
[M+K]+ 388.02516 183.9
[M+H-H2O]+ 332.05926 169.5
[M+HCOO]- 394.06020 187.9
[M+CH3COO]- 408.07585 207.8
[M+Na-2H]- 370.03667 181.2
[M]+ 349.06145 174.9
[M]- 349.06255 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.