CID 3011001

4-bromo-6-carbamimidoyl-n-[3-(cyclopentoxy)phenyl]naphthalene-2-carboxamide

Structural Information

Molecular Formula
C23H22BrN3O2
SMILES
C1CCC(C1)OC2=CC=CC(=C2)NC(=O)C3=CC(=C4C=C(C=CC4=C3)C(=N)N)Br
InChI
InChI=1S/C23H22BrN3O2/c24-21-12-16(10-14-8-9-15(22(25)26)11-20(14)21)23(28)27-17-4-3-7-19(13-17)29-18-5-1-2-6-18/h3-4,7-13,18H,1-2,5-6H2,(H3,25,26)(H,27,28)
InChIKey
PMCVQNFFQVPEMO-UHFFFAOYSA-N
Compound name
4-bromo-6-carbamimidoyl-N-(3-cyclopentyloxyphenyl)naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.08954 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09682 201.9
[M+Na]+ 474.07876 207.6
[M-H]- 450.08226 213.1
[M+NH4]+ 469.12336 215.2
[M+K]+ 490.05270 194.7
[M+H-H2O]+ 434.08680 198.2
[M+HCOO]- 496.08774 220.3
[M+CH3COO]- 510.10339 211.4
[M+Na-2H]- 472.06421 202.0
[M]+ 451.08899 215.3
[M]- 451.09009 215.3
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.