CID 83480401

Benzo[d]isothiazole-7-carbaldehyde

Structural Information

Molecular Formula
C8H5NOS
SMILES
C1=CC2=C(C(=C1)C=O)SN=C2
InChI
InChI=1S/C8H5NOS/c10-5-7-3-1-2-6-4-9-11-8(6)7/h1-5H
InChIKey
BRZBDBOYOIPBSB-UHFFFAOYSA-N
Compound name
1,2-benzothiazole-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

163.00919 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.016466 128.1
[M+Na]+ 185.998408 140.4
[M-H]- 162.001914 132.8
[M+NH4]+ 181.043013 151.6
[M+K]+ 201.972348 137.1
[M+H-H2O]+ 146.006450 122.9
[M+HCOO]- 208.007391 149.4
[M+CH3COO]- 222.023041 143.7
[M+Na-2H]- 183.983856 134.5
[M]+ 163.00864142 132.9
[M]- 163.00973858 132.9
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