CID 9113063

1203411-79-3

Structural Information

Molecular Formula
C22H23N3O2S
SMILES
CCOC1=C(C=CC(=C1)CNCC2=NC3=CC=CC=C3N2)OCC4=CC=CS4
InChI
InChI=1S/C22H23N3O2S/c1-2-26-21-12-16(9-10-20(21)27-15-17-6-5-11-28-17)13-23-14-22-24-18-7-3-4-8-19(18)25-22/h3-12,23H,2,13-15H2,1H3,(H,24,25)
InChIKey
WPKVLNVHJJPTEZ-UHFFFAOYSA-N
Compound name
N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

393.1511 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15838 192.8
[M+Na]+ 416.14032 206.3
[M+NH4]+ 411.18492 200.7
[M+K]+ 432.11426 199.1
[M-H]- 392.14382 198.5
[M+Na-2H]- 414.12577 201.1
[M]+ 393.15055 196.8
[M]- 393.15165 196.8
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