CID 21137743

Schembl6703328

Structural Information

Molecular Formula
C20H22N2O4S
SMILES
CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC(C(=O)O)SC
InChI
InChI=1S/C20H22N2O4S/c1-22-17-11-15(25-2)8-9-16(17)21-19(22)12-26-14-6-4-13(5-7-14)10-18(27-3)20(23)24/h4-9,11,18H,10,12H2,1-3H3,(H,23,24)
InChIKey
QDOFIAYRGLPPIZ-UHFFFAOYSA-N
Compound name
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

386.13004 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.13732 190.9
[M+Na]+ 409.11926 203.8
[M+NH4]+ 404.16386 197.0
[M+K]+ 425.09320 197.4
[M-H]- 385.12276 192.9
[M+Na-2H]- 407.10471 195.9
[M]+ 386.12949 193.7
[M]- 386.13059 193.7
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