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

11
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 199.5
[M-H]- 385.12276 195.4
[M+NH4]+ 404.16386 202.8
[M+K]+ 425.09320 194.8
[M+H-H2O]+ 369.12730 182.7
[M+HCOO]- 431.12824 205.1
[M+CH3COO]- 445.14389 217.3
[M+Na-2H]- 407.10471 189.6
[M]+ 386.12949 199.9
[M]- 386.13059 199.9
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.