CID 21137747

Schembl6701740

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

371.13037 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13765 187.5
[M+Na]+ 394.11959 196.4
[M-H]- 370.12309 193.0
[M+NH4]+ 389.16419 200.2
[M+K]+ 410.09353 191.6
[M+H-H2O]+ 354.12763 179.0
[M+HCOO]- 416.12857 203.6
[M+CH3COO]- 430.14422 219.1
[M+Na-2H]- 392.10504 186.7
[M]+ 371.12982 195.0
[M]- 371.13092 195.0
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