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

6
Patents

195.99426 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.001536 133.2
[M+Na]+ 218.983478 143.9
[M-H]- 194.986984 136.6
[M+NH4]+ 214.028083 153.4
[M+K]+ 234.957418 136.0
[M+H-H2O]+ 178.991520 132.4
[M+HCOO]- 240.992461 154.0
[M+CH3COO]- 255.008111 170.9
[M+Na-2H]- 216.968926 140.8
[M]+ 195.99371142 134.1
[M]- 195.99480858 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