CID 3069269

84484-01-5

Structural Information

Molecular Formula
C22H20N4O2S
SMILES
COC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C22H20N4O2S/c1-27-17-10-6-15(7-11-17)23-22(29)24-16-8-12-18(13-9-16)28-14-21-25-19-4-2-3-5-20(19)26-21/h2-13H,14H2,1H3,(H,25,26)(H2,23,24,29)
InChIKey
QGWJERVEGWDKRY-UHFFFAOYSA-N
Compound name
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1307 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13798 191.8
[M+Na]+ 427.11992 199.4
[M-H]- 403.12342 199.1
[M+NH4]+ 422.16452 201.8
[M+K]+ 443.09386 191.8
[M+H-H2O]+ 387.12796 182.2
[M+HCOO]- 449.12890 209.5
[M+CH3COO]- 463.14455 200.9
[M+Na-2H]- 425.10537 195.5
[M]+ 404.13015 194.9
[M]- 404.13125 194.9
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.