PubChemLite - 476483-72-4 (C29H23BrN4O)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C3=C1C=C(C=C3)C4C(=C(N(C5=C4C(=O)CCC5)C6=CC(=CC=C6)Br)N)C#N

InChI

InChI=1S/C29H23BrN4O/c1-33-23-9-3-2-8-20(23)21-13-12-17(14-25(21)33)27-22(16-31)29(32)34(19-7-4-6-18(30)15-19)24-10-5-11-26(35)28(24)27/h2-4,6-9,12-15,27H,5,10-11,32H2,1H3

InChIKey

FOJAJIJPZIZKMM-UHFFFAOYSA-N

Compound name

2-amino-1-(3-bromophenyl)-4-(9-methylcarbazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.11278	229.4
[M+Na]+	545.09472	243.2
[M-H]-	521.09822	236.2
[M+NH4]+	540.13932	238.8
[M+K]+	561.06866	223.8
[M+H-H2O]+	505.10276	218.2
[M+HCOO]-	567.10370	240.6
[M+CH3COO]-	581.11935	236.0
[M+Na-2H]-	543.08017	227.2
[M]+	522.10495	238.8
[M]-	522.10605	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.11278

229.4

[M+Na]+

545.09472

243.2

[M-H]-

521.09822

236.2

[M+NH4]+

540.13932

238.8

[M+K]+

561.06866

223.8

[M+H-H2O]+

505.10276

218.2

[M+HCOO]-

567.10370

240.6

[M+CH3COO]-

581.11935

236.0

[M+Na-2H]-

543.08017

227.2

[M]+

522.10495

238.8

[M]-

522.10605

238.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

476483-72-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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