CID 241608

1,3-benzothiazole-2-carbaldehyde

Structural Information

Molecular Formula
C8H5NOS
SMILES
C1=CC=C2C(=C1)N=C(S2)C=O
InChI
InChI=1S/C8H5NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-5H
InChIKey
RHKPJTFLRQNNGJ-UHFFFAOYSA-N
Compound name
1,3-benzothiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1496
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 128.1
[M+Na]+ 185.99841 140.4
[M-H]- 162.00191 132.8
[M+NH4]+ 181.04301 151.6
[M+K]+ 201.97235 137.1
[M+H-H2O]+ 146.00645 122.9
[M+HCOO]- 208.00739 149.4
[M+CH3COO]- 222.02304 143.7
[M+Na-2H]- 183.98386 134.5
[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

literature stripe

Patent stripe

patents stripe