CID 145436387

176684-28-9

Structural Information

Molecular Formula
C9H11NO2S
SMILES
CC1(C2=CC=CC=C2NS1(=O)=O)C
InChI
InChI=1S/C9H11NO2S/c1-9(2)7-5-3-4-6-8(7)10-13(9,11)12/h3-6,10H,1-2H3
InChIKey
VMNDYZPYIJLSNQ-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1H-2,1-benzothiazole 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

197.05106 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 136.7
[M+Na]+ 220.04028 148.6
[M-H]- 196.04378 139.7
[M+NH4]+ 215.08488 162.0
[M+K]+ 236.01422 144.8
[M+H-H2O]+ 180.04832 133.1
[M+HCOO]- 242.04926 153.4
[M+CH3COO]- 256.06491 177.0
[M+Na-2H]- 218.02573 142.7
[M]+ 197.05051 139.1
[M]- 197.05161 139.1
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