CID 3010972

A-206116

Structural Information

Molecular Formula
C33H28N4O2
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)CN(CC3=CC(=CC=C3)OC4=CC=CC=C4)C5=CC6=C(C=C5)N=C(N6)N
InChI
InChI=1S/C33H28N4O2/c34-33-35-31-18-17-26(21-32(31)36-33)37(22-24-9-7-15-29(19-24)38-27-11-3-1-4-12-27)23-25-10-8-16-30(20-25)39-28-13-5-2-6-14-28/h1-21H,22-23H2,(H3,34,35,36)
InChIKey
RQLPANGZKXTOFR-UHFFFAOYSA-N
Compound name
5-N,5-N-bis[(3-phenoxyphenyl)methyl]-3H-benzimidazole-2,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.22125 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.22853 221.1
[M+Na]+ 535.21047 225.6
[M-H]- 511.21397 234.0
[M+NH4]+ 530.25507 224.5
[M+K]+ 551.18441 217.3
[M+H-H2O]+ 495.21851 206.8
[M+HCOO]- 557.21945 241.5
[M+CH3COO]- 571.23510 227.6
[M+Na-2H]- 533.19592 224.0
[M]+ 512.22070 221.2
[M]- 512.22180 221.2
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.