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

99
Patents

196.97021 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.97749 135.1
[M+Na]+ 219.95943 147.6
[M-H]- 195.96293 139.7
[M+NH4]+ 215.00403 157.9
[M+K]+ 235.93337 143.1
[M+H-H2O]+ 179.96747 130.6
[M+HCOO]- 241.96841 150.6
[M+CH3COO]- 255.98406 150.0
[M+Na-2H]- 217.94488 139.9
[M]+ 196.96966 141.1
[M]- 196.97076 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

No literature data available for this compound.

Patent stripe

patents stripe