CID 3041436

Brn 0499857

Structural Information

Molecular Formula
C23H21N3O2
SMILES
C1C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)NC(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C23H21N3O2/c27-21-14-18-8-4-5-9-20(18)22(26-21)17-10-12-19(13-11-17)25-23(28)24-15-16-6-2-1-3-7-16/h1-13,22H,14-15H2,(H,26,27)(H2,24,25,28)
InChIKey
KZJFAPXRGCCXCR-UHFFFAOYSA-N
Compound name
1-benzyl-3-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.1634 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.170676 186.9
[M+Na]+ 394.152618 190.8
[M-H]- 370.156124 193.7
[M+NH4]+ 389.197223 196.3
[M+K]+ 410.126558 183.7
[M+H-H2O]+ 354.160660 176.0
[M+HCOO]- 416.161601 205.2
[M+CH3COO]- 430.177251 194.8
[M+Na-2H]- 392.138066 191.5
[M]+ 371.16285142 181.4
[M]- 371.16394858 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.