CID 17755766

Schembl4211878

Structural Information

Molecular Formula
C18H12Cl2N2O3S
SMILES
COC1=CC=CC2=C1OC(=O)C(=C2)CSC3=NC4=CC(=C(C=C4N3)Cl)Cl
InChI
InChI=1S/C18H12Cl2N2O3S/c1-24-15-4-2-3-9-5-10(17(23)25-16(9)15)8-26-18-21-13-6-11(19)12(20)7-14(13)22-18/h2-7H,8H2,1H3,(H,21,22)
InChIKey
ZNKSRSDZTNUABM-UHFFFAOYSA-N
Compound name
3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

405.99457 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.00185 188.0
[M+Na]+ 428.98379 202.7
[M-H]- 404.98729 194.5
[M+NH4]+ 424.02839 201.0
[M+K]+ 444.95773 195.7
[M+H-H2O]+ 388.99183 181.7
[M+HCOO]- 450.99277 194.0
[M+CH3COO]- 465.00842 199.3
[M+Na-2H]- 426.96924 190.2
[M]+ 405.99402 199.6
[M]- 405.99512 199.6
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