CID 5839697

Nsc645070

Structural Information

Molecular Formula
C23H18BrN3O
SMILES
C1=CC=C2C(=C1)NC(=N2)CNC3=CC=C(C=C3)C(=O)/C=C/C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H18BrN3O/c24-18-10-5-16(6-11-18)7-14-22(28)17-8-12-19(13-9-17)25-15-23-26-20-3-1-2-4-21(20)27-23/h1-14,25H,15H2,(H,26,27)/b14-7+
InChIKey
QRXHNKAPDYEQSJ-VGOFMYFVSA-N
Compound name
(E)-1-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(4-bromophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.06332 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.07060 196.3
[M+Na]+ 454.05254 206.1
[M-H]- 430.05604 205.3
[M+NH4]+ 449.09714 208.5
[M+K]+ 470.02648 190.9
[M+H-H2O]+ 414.06058 192.8
[M+HCOO]- 476.06152 214.7
[M+CH3COO]- 490.07717 206.9
[M+Na-2H]- 452.03799 200.5
[M]+ 431.06277 214.1
[M]- 431.06387 214.1
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.