CID 4912760

3-methyl-2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride

Structural Information

Molecular Formula
C8H6ClNO3S2
SMILES
CN1C2=C(C=C(C=C2)S(=O)(=O)Cl)SC1=O
InChI
InChI=1S/C8H6ClNO3S2/c1-10-6-3-2-5(15(9,12)13)4-7(6)14-8(10)11/h2-4H,1H3
InChIKey
LHPLJRSBDAYNOT-UHFFFAOYSA-N
Compound name
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

262.94775 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.95503 155.4
[M+Na]+ 285.93697 168.8
[M+NH4]+ 280.98157 163.8
[M+K]+ 301.91091 160.6
[M-H]- 261.94047 156.0
[M+Na-2H]- 283.92242 159.6
[M]+ 262.94720 158.7
[M]- 262.94830 158.7
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