CID 53865043

2,1-benzothiazole-3-carbaldehyde

Structural Information

Molecular Formula
C8H5NOS
SMILES
C1=CC2=C(SN=C2C=C1)C=O
InChI
InChI=1S/C8H5NOS/c10-5-8-6-3-1-2-4-7(6)9-11-8/h1-5H
InChIKey
GZCRRUYXFQIRTH-UHFFFAOYSA-N
Compound name
2,1-benzothiazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

163.00919 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.01647 129.5
[M+Na]+ 185.99841 143.9
[M+NH4]+ 181.04301 139.7
[M+K]+ 201.97235 136.2
[M-H]- 162.00191 132.2
[M+Na-2H]- 183.98386 136.9
[M]+ 163.00864 132.9
[M]- 163.00974 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