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]+ 372.17068 186.9
[M+Na]+ 394.15262 190.8
[M-H]- 370.15612 193.7
[M+NH4]+ 389.19722 196.3
[M+K]+ 410.12656 183.7
[M+H-H2O]+ 354.16066 176.0
[M+HCOO]- 416.16160 205.2
[M+CH3COO]- 430.17725 194.8
[M+Na-2H]- 392.13807 191.5
[M]+ 371.16285 181.4
[M]- 371.16395 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.