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 186.9
[M+Na]+ 394.11959 198.8
[M+NH4]+ 389.16419 193.1
[M+K]+ 410.09353 192.9
[M-H]- 370.12309 189.4
[M+Na-2H]- 392.10504 191.8
[M]+ 371.12982 189.6
[M]- 371.13092 189.6
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