CID 118833178

1805515-01-8

Structural Information

Molecular Formula
C8H6BrNS
SMILES
CC1=C2C(=C(C=C1)Br)N=CS2
InChI
InChI=1S/C8H6BrNS/c1-5-2-3-6(9)7-8(5)11-4-10-7/h2-4H,1H3
InChIKey
JAZRNDCZWWFUQT-UHFFFAOYSA-N
Compound name
4-bromo-7-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.94043 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.947706 130.3
[M+Na]+ 249.929648 146.7
[M-H]- 225.933154 138.0
[M+NH4]+ 244.974253 155.3
[M+K]+ 265.903588 135.1
[M+H-H2O]+ 209.937690 131.9
[M+HCOO]- 271.938631 149.2
[M+CH3COO]- 285.954281 147.8
[M+Na-2H]- 247.915096 137.8
[M]+ 226.93988142 153.3
[M]- 226.94097858 153.3
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