CID 2929523

Oprea1_255236

Structural Information

Molecular Formula
C21H21ClN2O3
SMILES
CC(C)C(=O)NC(C1=CC=CC=C1OC)C2=CC(=C3C=CC=NC3=C2O)Cl
InChI
InChI=1S/C21H21ClN2O3/c1-12(2)21(26)24-18(14-7-4-5-9-17(14)27-3)15-11-16(22)13-8-6-10-23-19(13)20(15)25/h4-12,18,25H,1-3H3,(H,24,26)
InChIKey
AIHIZRKOSJIJRP-UHFFFAOYSA-N
Compound name
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

384.12408 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13136 189.4
[M+Na]+ 407.11330 196.4
[M-H]- 383.11680 194.3
[M+NH4]+ 402.15790 200.6
[M+K]+ 423.08724 190.9
[M+H-H2O]+ 367.12134 181.1
[M+HCOO]- 429.12228 202.6
[M+CH3COO]- 443.13793 221.6
[M+Na-2H]- 405.09875 190.4
[M]+ 384.12353 193.3
[M]- 384.12463 193.3
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

patents stripe