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

10
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.