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

literature stripe

Patent stripe

patents stripe