CID 84630171

1093106-05-8

Structural Information

Molecular Formula
C9H8BrNS
SMILES
CC1=CC2=C(C=C1C)SC(=N2)Br
InChI
InChI=1S/C9H8BrNS/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3
InChIKey
YKMJJBGLVGYOJZ-UHFFFAOYSA-N
Compound name
2-bromo-5,6-dimethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

240.95609 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.96337 134.4
[M+Na]+ 263.94531 151.2
[M-H]- 239.94881 142.3
[M+NH4]+ 258.98991 159.2
[M+K]+ 279.91925 139.3
[M+H-H2O]+ 223.95335 136.0
[M+HCOO]- 285.95429 153.0
[M+CH3COO]- 299.96994 151.9
[M+Na-2H]- 261.93076 140.8
[M]+ 240.95554 158.1
[M]- 240.95664 158.1
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