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]+ 245.99466 138.0
[M+Na]+ 267.97660 151.8
[M-H]- 243.98010 144.6
[M+NH4]+ 263.02120 163.9
[M+K]+ 283.95054 140.7
[M+H-H2O]+ 227.98464 140.0
[M+HCOO]- 289.98558 152.5
[M+CH3COO]- 304.00123 153.9
[M+Na-2H]- 265.96205 143.6
[M]+ 244.98683 157.8
[M]- 244.98793 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.