CID 362602

Nsc626732

Structural Information

Molecular Formula
C11H12N2O4S
SMILES
CCCNC(=O)N1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C11H12N2O4S/c1-2-7-12-11(15)13-10(14)8-5-3-4-6-9(8)18(13,16)17/h3-6H,2,7H2,1H3,(H,12,15)
InChIKey
JKYVAVZSIHHIRT-UHFFFAOYSA-N
Compound name
1,1,3-trioxo-N-propyl-1,2-benzothiazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

268.0518 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 154.4
[M+Na]+ 291.04102 164.6
[M-H]- 267.04452 158.3
[M+NH4]+ 286.08562 175.0
[M+K]+ 307.01496 161.4
[M+H-H2O]+ 251.04906 149.3
[M+HCOO]- 313.05000 172.5
[M+CH3COO]- 327.06565 194.1
[M+Na-2H]- 289.02647 157.8
[M]+ 268.05125 159.2
[M]- 268.05235 159.2
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.