CID 135392743

2230802-48-7

Structural Information

Molecular Formula
C11H19NO6S
SMILES
CC(C)(C)OC(=O)N1CCS(=O)(=O)CC(C1)C(=O)O
InChI
InChI=1S/C11H19NO6S/c1-11(2,3)18-10(15)12-4-5-19(16,17)7-8(6-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKey
HPTDFNPGWXZMAA-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazepane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.09332 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10060 156.6
[M+Na]+ 316.08254 159.9
[M-H]- 292.08604 158.1
[M+NH4]+ 311.12714 170.9
[M+K]+ 332.05648 164.4
[M+H-H2O]+ 276.09058 151.5
[M+HCOO]- 338.09152 166.1
[M+CH3COO]- 352.10717 194.6
[M+Na-2H]- 314.06799 157.1
[M]+ 293.09277 155.4
[M]- 293.09387 155.4
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.