PubChemLite - 311782-86-2 (C26H28BrN3OS)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Br)N)C#N)C4=CC=C(S4)C(C)(C)C)C(=O)C1)C

InChI

InChI=1S/C26H28BrN3OS/c1-25(2,3)21-11-10-20(32-21)22-17(14-28)24(29)30(16-8-6-15(27)7-9-16)18-12-26(4,5)13-19(31)23(18)22/h6-11,22H,12-13,29H2,1-5H3

InChIKey

ROBGKTAGYHSTKN-UHFFFAOYSA-N

Compound name

2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-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]+	510.12093	218.1
[M+Na]+	532.10287	232.2
[M-H]-	508.10637	226.3
[M+NH4]+	527.14747	231.4
[M+K]+	548.07681	215.4
[M+H-H2O]+	492.11091	210.5
[M+HCOO]-	554.11185	226.5
[M+CH3COO]-	568.12750	226.5
[M+Na-2H]-	530.08832	215.4
[M]+	509.11310	230.5
[M]-	509.11420	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.12093

218.1

[M+Na]+

532.10287

232.2

[M-H]-

508.10637

226.3

[M+NH4]+

527.14747

231.4

[M+K]+

548.07681

215.4

[M+H-H2O]+

492.11091

210.5

[M+HCOO]-

554.11185

226.5

[M+CH3COO]-

568.12750

226.5

[M+Na-2H]-

530.08832

215.4

[M]+

509.11310

230.5

[M]-

509.11420

230.5

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

311782-86-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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