CID 23654075

Chembl522091

Structural Information

Molecular Formula
C17H10Cl2N2O2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=CC(=C(C=C4N3)Cl)Cl
InChI
InChI=1S/C17H10Cl2N2O2S/c18-11-6-13-14(7-12(11)19)21-17(20-13)24-8-10-5-9-3-1-2-4-15(9)23-16(10)22/h1-7H,8H2,(H,20,21)
InChIKey
ULTVIOSLAPBYIT-UHFFFAOYSA-N
Compound name
3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

375.984 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.99128 180.3
[M+Na]+ 398.97322 195.0
[M-H]- 374.97672 186.6
[M+NH4]+ 394.01782 194.4
[M+K]+ 414.94716 187.4
[M+H-H2O]+ 358.98126 174.1
[M+HCOO]- 420.98220 186.5
[M+CH3COO]- 434.99785 191.9
[M+Na-2H]- 396.95867 183.4
[M]+ 375.98345 189.8
[M]- 375.98455 189.8
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

No patent data available for this compound.