CID 2776254

Benzothiazole-2-carbonyl chloride

Structural Information

Molecular Formula
C8H4ClNOS
SMILES
C1=CC=C2C(=C1)N=C(S2)C(=O)Cl
InChI
InChI=1S/C8H4ClNOS/c9-7(11)8-10-5-3-1-2-4-6(5)12-8/h1-4H
InChIKey
AOIGQLLPWDXVGB-UHFFFAOYSA-N
Compound name
1,3-benzothiazole-2-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

196.97021 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.977486 135.1
[M+Na]+ 219.959428 147.6
[M-H]- 195.962934 139.7
[M+NH4]+ 215.004033 157.9
[M+K]+ 235.933368 143.1
[M+H-H2O]+ 179.967470 130.6
[M+HCOO]- 241.968411 150.6
[M+CH3COO]- 255.984061 150.0
[M+Na-2H]- 217.944876 139.9
[M]+ 196.96966142 141.1
[M]- 196.97075858 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe