PubChemLite - 8-amtpq (C23H26F3N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CSCCN)OC)OC3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C23H26F3N3O2S/c1-14-7-9-28-21-18(29-15(2)13-32-10-8-27)12-19(30-3)22(20(14)21)31-17-6-4-5-16(11-17)23(24,25)26/h4-7,9,11-12,15,29H,8,10,13,27H2,1-3H3

InChIKey

HRTHNSUIBCGKFY-UHFFFAOYSA-N

Compound name

N-[1-(2-aminoethylsulfanyl)propan-2-yl]-6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine

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]+	466.17705	209.5
[M+Na]+	488.15899	216.0
[M-H]-	464.16249	210.7
[M+NH4]+	483.20359	217.4
[M+K]+	504.13293	209.1
[M+H-H2O]+	448.16703	197.2
[M+HCOO]-	510.16797	219.9
[M+CH3COO]-	524.18362	240.5
[M+Na-2H]-	486.14444	208.8
[M]+	465.16922	211.2
[M]-	465.17032	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.17705

209.5

[M+Na]+

488.15899

216.0

[M-H]-

464.16249

210.7

[M+NH4]+

483.20359

217.4

[M+K]+

504.13293

209.1

[M+H-H2O]+

448.16703

197.2

[M+HCOO]-

510.16797

219.9

[M+CH3COO]-

524.18362

240.5

[M+Na-2H]-

486.14444

208.8

[M]+

465.16922

211.2

[M]-

465.17032

211.2

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

8-amtpq

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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