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 156.5
[M+Na]+ 310.03558 160.0
[M-H]- 286.03908 161.5
[M+NH4]+ 305.08018 168.4
[M+K]+ 326.00952 165.3
[M+H-H2O]+ 270.04362 151.2
[M+HCOO]- 332.04456 168.9
[M+CH3COO]- 346.06021 196.0
[M+Na-2H]- 308.02103 162.9
[M]+ 287.04581 156.1
[M]- 287.04691 156.1
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.