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]+ 214.96765 137.8
[M+Na]+ 236.94959 149.3
[M-H]- 212.95309 142.3
[M+NH4]+ 231.99419 158.9
[M+K]+ 252.92353 141.1
[M+H-H2O]+ 196.95763 137.7
[M+HCOO]- 258.95857 155.0
[M+CH3COO]- 272.97422 176.5
[M+Na-2H]- 234.93504 144.9
[M]+ 213.95982 141.7
[M]- 213.96092 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