CID 698427

5-(1h-benzimidazol-2-ylsulfanyl)-2-furaldehyde

Structural Information

Molecular Formula
C12H8N2O2S
SMILES
C1=CC=C2C(=C1)NC(=N2)SC3=CC=C(O3)C=O
InChI
InChI=1S/C12H8N2O2S/c15-7-8-5-6-11(16-8)17-12-13-9-3-1-2-4-10(9)14-12/h1-7H,(H,13,14)
InChIKey
CATAEVIKQDVMNF-UHFFFAOYSA-N
Compound name
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

42
Patents

244.03065 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.03793 150.0
[M+Na]+ 267.01987 162.7
[M-H]- 243.02337 156.4
[M+NH4]+ 262.06447 168.7
[M+K]+ 282.99381 158.9
[M+H-H2O]+ 227.02791 144.4
[M+HCOO]- 289.02885 169.2
[M+CH3COO]- 303.04450 164.1
[M+Na-2H]- 265.00532 153.3
[M]+ 244.03010 155.8
[M]- 244.03120 155.8
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