CID 390929

N-propargylsaccharin

Structural Information

Molecular Formula
C10H7NO3S
SMILES
C#CCN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C10H7NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h1,3-6H,7H2
InChIKey
BEJGLFVJZIJLDQ-UHFFFAOYSA-N
Compound name
1,1-dioxo-2-prop-2-ynyl-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

221.01466 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.02194 149.8
[M+Na]+ 244.00388 164.5
[M-H]- 220.00738 152.9
[M+NH4]+ 239.04848 170.4
[M+K]+ 259.97782 158.3
[M+H-H2O]+ 204.01192 139.1
[M+HCOO]- 266.01286 162.6
[M+CH3COO]- 280.02851 191.4
[M+Na-2H]- 241.98933 152.3
[M]+ 221.01411 148.6
[M]- 221.01521 148.6
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

patents stripe