CID 21137740

Chembl3527076

Structural Information

Molecular Formula
C19H21N3O3S
SMILES
CN1C2=C(C=CC(=C2)O)N=C1COC3=CC=C(C=C3)CC(C(=O)N)SC
InChI
InChI=1S/C19H21N3O3S/c1-22-16-10-13(23)5-8-15(16)21-18(22)11-25-14-6-3-12(4-7-14)9-17(26-2)19(20)24/h3-8,10,17,23H,9,11H2,1-2H3,(H2,20,24)
InChIKey
PIVUSBYUJSQZGP-UHFFFAOYSA-N
Compound name
3-[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

371.13037 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13765 187.0
[M+Na]+ 394.11959 195.4
[M-H]- 370.12309 191.1
[M+NH4]+ 389.16419 199.0
[M+K]+ 410.09353 189.8
[M+H-H2O]+ 354.12763 178.9
[M+HCOO]- 416.12857 201.7
[M+CH3COO]- 430.14422 216.9
[M+Na-2H]- 392.10504 185.9
[M]+ 371.12982 192.7
[M]- 371.13092 192.7
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.