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 142.6
[M+Na]+ 250.96525 153.6
[M-H]- 226.96875 147.0
[M+NH4]+ 246.00985 163.1
[M+K]+ 266.93919 145.2
[M+H-H2O]+ 210.97329 142.3
[M+HCOO]- 272.97423 159.5
[M+CH3COO]- 286.98988 179.5
[M+Na-2H]- 248.95070 149.1
[M]+ 227.97548 146.9
[M]- 227.97658 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.