CID 579063

5-nitro-2,3-dihydro-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C7H4N2O3S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)S2
InChI
InChI=1S/C7H4N2O3S/c10-7-8-5-3-4(9(11)12)1-2-6(5)13-7/h1-3H,(H,8,10)
InChIKey
GLRHCXKQSXFQHY-UHFFFAOYSA-N
Compound name
5-nitro-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

195.99426 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.00154 133.2
[M+Na]+ 218.98348 143.9
[M-H]- 194.98698 136.6
[M+NH4]+ 214.02808 153.4
[M+K]+ 234.95742 136.0
[M+H-H2O]+ 178.99152 132.4
[M+HCOO]- 240.99246 154.0
[M+CH3COO]- 255.00811 170.9
[M+Na-2H]- 216.96893 140.8
[M]+ 195.99371 134.1
[M]- 195.99481 134.1
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

patents stripe