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]+ 228.98331 139.9
[M+Na]+ 250.96525 155.1
[M+NH4]+ 246.00985 149.8
[M+K]+ 266.93919 150.0
[M-H]- 226.96875 143.6
[M+Na-2H]- 248.95070 146.6
[M]+ 227.97548 143.8
[M]- 227.97658 143.8
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.