CID 7222

Benzothiazole

Structural Information

Molecular Formula
C7H5NS
SMILES
C1=CC=C2C(=C1)N=CS2
InChI
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKey
IOJUPLGTWVMSFF-UHFFFAOYSA-N
Compound name
1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1093
References

70721
Patents

135.01427 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.02155 120.6
[M+Na]+ 158.00349 132.4
[M-H]- 134.00699 125.1
[M+NH4]+ 153.04809 145.1
[M+K]+ 173.97743 129.6
[M+H-H2O]+ 118.01153 115.5
[M+HCOO]- 180.01247 141.9
[M+CH3COO]- 194.02812 136.5
[M+Na-2H]- 155.98894 128.2
[M]+ 135.01372 124.0
[M]- 135.01482 124.0
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.