CID 9948667

Pl-611

Structural Information

Molecular Formula
C13H16N2O5S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2C3C2COCOC3
InChI
InChI=1S/C13H16N2O5S/c1-9(16)14-10-2-4-11(5-3-10)21(17,18)15-12-6-19-8-20-7-13(12)15/h2-5,12-13H,6-8H2,1H3,(H,14,16)
InChIKey
AEDPBBOGLHONFN-UHFFFAOYSA-N
Compound name
N-[4-(3,5-dioxa-8-azabicyclo[5.1.0]octan-8-ylsulfonyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.078 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08528 162.5
[M+Na]+ 335.06722 168.3
[M-H]- 311.07072 170.9
[M+NH4]+ 330.11182 168.8
[M+K]+ 351.04116 172.2
[M+H-H2O]+ 295.07526 155.4
[M+HCOO]- 357.07620 174.5
[M+CH3COO]- 371.09185 205.9
[M+Na-2H]- 333.05267 167.6
[M]+ 312.07745 165.0
[M]- 312.07855 165.0
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.