CID 641571

28620-12-4

Structural Information

Molecular Formula
C7H4N2O3S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])SC(=O)N2
InChI
InChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
InChIKey
QITPMSSAFSZYOP-UHFFFAOYSA-N
Compound name
6-nitro-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

152
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

literature stripe

Patent stripe

patents stripe