CID 173964

Chlobenthiazone

Structural Information

Molecular Formula
C8H6ClNOS
SMILES
CN1C2=C(C=CC=C2Cl)SC1=O
InChI
InChI=1S/C8H6ClNOS/c1-10-7-5(9)3-2-4-6(7)12-8(10)11/h2-4H,1H3
InChIKey
QCPASDYEQAVIJF-UHFFFAOYSA-N
Compound name
4-chloro-3-methyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5807
Patents

198.98586 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.99314 134.8
[M+Na]+ 221.97508 149.3
[M-H]- 197.97858 140.0
[M+NH4]+ 217.01968 158.2
[M+K]+ 237.94902 144.3
[M+H-H2O]+ 181.98312 130.7
[M+HCOO]- 243.98406 151.2
[M+CH3COO]- 257.99971 150.5
[M+Na-2H]- 219.96053 139.2
[M]+ 198.98531 142.1
[M]- 198.98641 142.1
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