PubChemLite - 476483-26-8 (C26H28FN3OS2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(S1)SCC)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=C(C=C4)F)N)C#N

InChI

InChI=1S/C26H28FN3OS2/c1-5-17-11-18(25(33-17)32-6-2)22-19(14-28)24(29)30(16-9-7-15(27)8-10-16)20-12-26(3,4)13-21(31)23(20)22/h7-11,22H,5-6,12-13,29H2,1-4H3

InChIKey

RRYPKRMQLWUHTR-UHFFFAOYSA-N

Compound name

2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(4-fluorophenyl)-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]+	482.17305	218.8
[M+Na]+	504.15499	230.9
[M-H]-	480.15849	224.7
[M+NH4]+	499.19959	230.1
[M+K]+	520.12893	219.9
[M+H-H2O]+	464.16303	205.0
[M+HCOO]-	526.16397	222.4
[M+CH3COO]-	540.17962	225.1
[M+Na-2H]-	502.14044	212.7
[M]+	481.16522	215.9
[M]-	481.16632	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.17305

218.8

[M+Na]+

504.15499

230.9

[M-H]-

480.15849

224.7

[M+NH4]+

499.19959

230.1

[M+K]+

520.12893

219.9

[M+H-H2O]+

464.16303

205.0

[M+HCOO]-

526.16397

222.4

[M+CH3COO]-

540.17962

225.1

[M+Na-2H]-

502.14044

212.7

[M]+

481.16522

215.9

[M]-

481.16632

215.9

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

476483-26-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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