CID 86590622

Schembl6701344

Structural Information

Molecular Formula
C19H20N2O4S
SMILES
CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC(C(=O)O)S
InChI
InChI=1S/C19H20N2O4S/c1-21-16-10-14(24-2)7-8-15(16)20-18(21)11-25-13-5-3-12(4-6-13)9-17(26)19(22)23/h3-8,10,17,26H,9,11H2,1-2H3,(H,22,23)
InChIKey
LHOKNZIAHNCXDL-UHFFFAOYSA-N
Compound name
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

372.11438 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12166 186.5
[M+Na]+ 395.10360 195.6
[M-H]- 371.10710 191.2
[M+NH4]+ 390.14820 199.0
[M+K]+ 411.07754 191.1
[M+H-H2O]+ 355.11164 178.5
[M+HCOO]- 417.11258 201.0
[M+CH3COO]- 431.12823 214.4
[M+Na-2H]- 393.08905 185.7
[M]+ 372.11383 195.2
[M]- 372.11493 195.2
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