CID 727559

5-(1,3-benzothiazol-2-yl)furan-2-carbaldehyde

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 146.3
[M+Na]+ 252.00896 159.4
[M-H]- 228.01246 155.4
[M+NH4]+ 247.05356 167.6
[M+K]+ 267.98290 156.6
[M+H-H2O]+ 212.01700 141.3
[M+HCOO]- 274.01794 168.2
[M+CH3COO]- 288.03359 161.8
[M+Na-2H]- 249.99441 150.2
[M]+ 229.01919 153.4
[M]- 229.02029 153.4
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