CID 9225

1,2-benzisothiazole

Structural Information

Molecular Formula
C7H5NS
SMILES
C1=CC=C2C(=C1)C=NS2
InChI
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
InChIKey
CSNIZNHTOVFARY-UHFFFAOYSA-N
Compound name
1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

78655
Patents

135.01427 Da
Monoisotopic Mass

2.3
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

literature stripe

Patent stripe

patents stripe