CID 3069271

Thiourea, n-(4-(1h-benzimidazol-2-ylmethoxy)phenyl)-n'-(3-methylphenyl)-

Structural Information

Molecular Formula
C22H20N4OS
SMILES
CC1=CC(=CC=C1)NC(=S)NC2=CC=C(C=C2)OCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C22H20N4OS/c1-15-5-4-6-17(13-15)24-22(28)23-16-9-11-18(12-10-16)27-14-21-25-19-7-2-3-8-20(19)26-21/h2-13H,14H2,1H3,(H,25,26)(H2,23,24,28)
InChIKey
DEHAFGHSMBDUIN-UHFFFAOYSA-N
Compound name
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.13577 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14305 189.0
[M+Na]+ 411.12499 197.0
[M-H]- 387.12849 196.3
[M+NH4]+ 406.16959 199.9
[M+K]+ 427.09893 188.6
[M+H-H2O]+ 371.13303 179.6
[M+HCOO]- 433.13397 206.6
[M+CH3COO]- 447.14962 198.3
[M+Na-2H]- 409.11044 192.5
[M]+ 388.13522 190.8
[M]- 388.13632 190.8
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.