CID 39869772

5-chloro-4-nitro-1,3-benzothiazole

Structural Information

Molecular Formula
C7H3ClN2O2S
SMILES
C1=CC(=C(C2=C1SC=N2)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H3ClN2O2S/c8-4-1-2-5-6(9-3-13-5)7(4)10(11)12/h1-3H
InChIKey
JCWDUKKVPUULOU-UHFFFAOYSA-N
Compound name
5-chloro-4-nitro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.96037 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.967646 137.8
[M+Na]+ 236.949588 149.3
[M-H]- 212.953094 142.3
[M+NH4]+ 231.994193 158.9
[M+K]+ 252.923528 141.1
[M+H-H2O]+ 196.957630 137.7
[M+HCOO]- 258.958571 155.0
[M+CH3COO]- 272.974221 176.5
[M+Na-2H]- 234.935036 144.9
[M]+ 213.95982142 141.7
[M]- 213.96091858 141.7
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