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

6
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.