CID 3583019

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

Structural Information

Molecular Formula
C8H6ClNO2S2
SMILES
CC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClNO2S2/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3
InChIKey
PMMBRDLKYRRHMI-UHFFFAOYSA-N
Compound name
2-methyl-1,3-benzothiazole-6-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

246.95285 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.96013 148.0
[M+Na]+ 269.94207 161.9
[M-H]- 245.94557 152.9
[M+NH4]+ 264.98667 169.3
[M+K]+ 285.91601 156.3
[M+H-H2O]+ 229.95011 144.4
[M+HCOO]- 291.95105 157.7
[M+CH3COO]- 305.96670 185.6
[M+Na-2H]- 267.92752 151.8
[M]+ 246.95230 155.9
[M]- 246.95340 155.9
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

patents stripe