CID 3745455

6-methylbenzothiazole

Structural Information

Molecular Formula
C8H7NS
SMILES
CC1=CC2=C(C=C1)N=CS2
InChI
InChI=1S/C8H7NS/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3
InChIKey
IVKILQAPNDCUNJ-UHFFFAOYSA-N
Compound name
6-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3732
Patents

149.02992 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.037196 125.0
[M+Na]+ 172.019138 137.3
[M-H]- 148.022644 129.7
[M+NH4]+ 167.063743 149.3
[M+K]+ 187.993078 134.1
[M+H-H2O]+ 132.027180 120.0
[M+HCOO]- 194.028121 145.9
[M+CH3COO]- 208.043771 140.8
[M+Na-2H]- 170.004586 131.4
[M]+ 149.02937142 129.2
[M]- 149.03046858 129.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe