CID 82384727

2-bromo-6,6-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole

Structural Information

Molecular Formula
C9H12BrNS
SMILES
CC1(CCC2=C(C1)SC(=N2)Br)C
InChI
InChI=1S/C9H12BrNS/c1-9(2)4-3-6-7(5-9)12-8(10)11-6/h3-5H2,1-2H3
InChIKey
WFTILCWJUXYCIR-UHFFFAOYSA-N
Compound name
2-bromo-6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.98738 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.994656 138.0
[M+Na]+ 267.976598 151.8
[M-H]- 243.980104 144.6
[M+NH4]+ 263.021203 163.9
[M+K]+ 283.950538 140.7
[M+H-H2O]+ 227.984640 140.0
[M+HCOO]- 289.985581 152.5
[M+CH3COO]- 304.001231 153.9
[M+Na-2H]- 265.962046 143.6
[M]+ 244.98683142 157.8
[M]- 244.98792858 157.8
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

No patent data available for this compound.