CID 2513513

790272-41-2

Structural Information

Molecular Formula
C11H13NO6S
SMILES
C1COC2=C(C=C(C=C2)S(=O)(=O)NCC(=O)O)OC1
InChI
InChI=1S/C11H13NO6S/c13-11(14)7-12-19(15,16)8-2-3-9-10(6-8)18-5-1-4-17-9/h2-3,6,12H,1,4-5,7H2,(H,13,14)
InChIKey
ZVINSZVTNOMIMT-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.04636 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05364 163.9
[M+Na]+ 310.03558 170.6
[M+NH4]+ 305.08018 168.7
[M+K]+ 326.00952 167.9
[M-H]- 286.03908 165.3
[M+Na-2H]- 308.02103 165.3
[M]+ 287.04581 165.4
[M]- 287.04691 165.4
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.