PubChemLite - 74627-56-8 (C19H21ClN4O)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)CC(C#N)C(=O)N

InChI

InChI=1S/C19H21ClN4O/c1-24-9-10(5-11(8-21)19(22)25)6-13-12-3-2-4-15-17(12)14(7-16(13)24)18(20)23-15/h2-4,10-11,13,16,23H,5-7,9H2,1H3,(H2,22,25)/t10-,11?,13?,16-/m1/s1

InChIKey

UHLNKIZONCIUCS-VYXACLINSA-N

Compound name

3-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide

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]+	357.14766	188.2
[M+Na]+	379.12960	198.3
[M-H]-	355.13310	187.6
[M+NH4]+	374.17420	201.5
[M+K]+	395.10354	187.2
[M+H-H2O]+	339.13764	174.8
[M+HCOO]-	401.13858	192.8
[M+CH3COO]-	415.15423	194.8
[M+Na-2H]-	377.11505	187.1
[M]+	356.13983	182.1
[M]-	356.14093	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.14766

188.2

[M+Na]+

379.12960

198.3

[M-H]-

355.13310

187.6

[M+NH4]+

374.17420

201.5

[M+K]+

395.10354

187.2

[M+H-H2O]+

339.13764

174.8

[M+HCOO]-

401.13858

192.8

[M+CH3COO]-

415.15423

194.8

[M+Na-2H]-

377.11505

187.1

[M]+

356.13983

182.1

[M]-

356.14093

182.1

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

74627-56-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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