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

13
Patents

197.05106 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 136.7
[M+Na]+ 220.040278 148.6
[M-H]- 196.043784 139.7
[M+NH4]+ 215.084883 162.0
[M+K]+ 236.014218 144.8
[M+H-H2O]+ 180.048320 133.1
[M+HCOO]- 242.049261 153.4
[M+CH3COO]- 256.064911 177.0
[M+Na-2H]- 218.025726 142.7
[M]+ 197.05051142 139.1
[M]- 197.05160858 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