CID 727559

34653-56-0

Structural Information

Molecular Formula
C12H7NO2S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(O3)C=O
InChI
InChI=1S/C12H7NO2S/c14-7-8-5-6-10(15-8)12-13-9-3-1-2-4-11(9)16-12/h1-7H
InChIKey
WTVOYONXUGCDPY-UHFFFAOYSA-N
Compound name
5-(1,3-benzothiazol-2-yl)furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

229.01974 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.02702 146.2
[M+Na]+ 252.00896 161.0
[M+NH4]+ 247.05356 155.9
[M+K]+ 267.98290 155.4
[M-H]- 228.01246 151.5
[M+Na-2H]- 249.99441 153.6
[M]+ 229.01919 150.4
[M]- 229.02029 150.4
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