PubChemLite - 309277-31-4 (C24H22BrFN4O)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=C(C=C4)Br)F)N)C#N

InChI

InChI=1S/C24H22BrFN4O/c1-29(2)16-9-6-14(7-10-16)22-17(13-27)24(28)30(19-11-8-15(25)12-18(19)26)20-4-3-5-21(31)23(20)22/h6-12,22H,3-5,28H2,1-2H3

InChIKey

DSTGRWJEOFPCIX-UHFFFAOYSA-N

Compound name

2-amino-1-(4-bromo-2-fluorophenyl)-4-[4-(dimethylamino)phenyl]-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]+	481.10338	211.5
[M+Na]+	503.08532	222.9
[M-H]-	479.08882	217.9
[M+NH4]+	498.12992	220.8
[M+K]+	519.05926	206.9
[M+H-H2O]+	463.09336	199.5
[M+HCOO]-	525.09430	224.8
[M+CH3COO]-	539.10995	218.8
[M+Na-2H]-	501.07077	209.3
[M]+	480.09555	219.2
[M]-	480.09665	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.10338

211.5

[M+Na]+

503.08532

222.9

[M-H]-

479.08882

217.9

[M+NH4]+

498.12992

220.8

[M+K]+

519.05926

206.9

[M+H-H2O]+

463.09336

199.5

[M+HCOO]-

525.09430

224.8

[M+CH3COO]-

539.10995

218.8

[M+Na-2H]-

501.07077

209.3

[M]+

480.09555

219.2

[M]-

480.09665

219.2

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

309277-31-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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