CID 3069279

84494-47-3

Structural Information

Molecular Formula
C27H22N4OS
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2NC(=S)NC3=CC=C(C=C3)OCC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C27H22N4OS/c33-27(31-23-11-5-4-10-22(23)19-8-2-1-3-9-19)28-20-14-16-21(17-15-20)32-18-26-29-24-12-6-7-13-25(24)30-26/h1-17H,18H2,(H,29,30)(H2,28,31,33)
InChIKey
DLHIAHVRAZOOEJ-UHFFFAOYSA-N
Compound name
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.15143 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15871 203.2
[M+Na]+ 473.14065 210.1
[M-H]- 449.14415 213.0
[M+NH4]+ 468.18525 210.8
[M+K]+ 489.11459 200.5
[M+H-H2O]+ 433.14869 192.6
[M+HCOO]- 495.14963 220.2
[M+CH3COO]- 509.16528 211.2
[M+Na-2H]- 471.12610 206.9
[M]+ 450.15088 203.9
[M]- 450.15198 203.9
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.