CID 1925624

355421-01-1

Structural Information

Molecular Formula
C21H20BrNO2
SMILES
CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)OCC(C)C
InChI
InChI=1S/C21H20BrNO2/c1-13(2)12-25-21(24)18-11-19(15-7-9-16(22)10-8-15)23-20-14(3)5-4-6-17(18)20/h4-11,13H,12H2,1-3H3
InChIKey
TZIXBXIAVRRHPJ-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.06775 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07503 188.2
[M+Na]+ 420.05697 198.5
[M-H]- 396.06047 196.7
[M+NH4]+ 415.10157 203.0
[M+K]+ 436.03091 186.4
[M+H-H2O]+ 380.06501 185.7
[M+HCOO]- 442.06595 204.6
[M+CH3COO]- 456.08160 219.9
[M+Na-2H]- 418.04242 191.1
[M]+ 397.06720 209.4
[M]- 397.06830 209.4
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.