CID 493627

Chembl15085

Structural Information

Molecular Formula
C11H10N2O4S
SMILES
C#CCOCN1C(=O)C2=CC=CC=C2NS1(=O)=O
InChI
InChI=1S/C11H10N2O4S/c1-2-7-17-8-13-11(14)9-5-3-4-6-10(9)12-18(13,15)16/h1,3-6,12H,7-8H2
InChIKey
SAFJZBIGKGPAJP-UHFFFAOYSA-N
Compound name
2,2-dioxo-3-(prop-2-ynoxymethyl)-1H-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.03613 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.04341 157.4
[M+Na]+ 289.02535 169.5
[M-H]- 265.02885 157.0
[M+NH4]+ 284.06995 172.3
[M+K]+ 304.99929 163.5
[M+H-H2O]+ 249.03339 145.3
[M+HCOO]- 311.03433 165.5
[M+CH3COO]- 325.04998 196.8
[M+Na-2H]- 287.01080 160.9
[M]+ 266.03558 154.4
[M]- 266.03668 154.4
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.