CID 10561364

188624-36-4

Structural Information

Molecular Formula
C8H5ClN2O2S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)CCl
InChI
InChI=1S/C8H5ClN2O2S/c9-4-8-10-6-2-1-5(11(12)13)3-7(6)14-8/h1-3H,4H2
InChIKey
OJJRLTPAYKTPEI-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-6-nitro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.97603 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.983306 142.6
[M+Na]+ 250.965248 153.6
[M-H]- 226.968754 147.0
[M+NH4]+ 246.009853 163.1
[M+K]+ 266.939188 145.2
[M+H-H2O]+ 210.973290 142.3
[M+HCOO]- 272.974231 159.5
[M+CH3COO]- 286.989881 179.5
[M+Na-2H]- 248.950696 149.1
[M]+ 227.97548142 146.9
[M]- 227.97657858 146.9
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

No patent data available for this compound.