PubChemLite - 116627-82-8 (C24H26N2OS)

Structural Information

Molecular Formula

SMILES

CN([C@H]1[C@@H](CC2=CC=CC=C12)N3CCCC3)C(=O)CC4=C5C=CSC5=CC=C4

InChI

InChI=1S/C24H26N2OS/c1-25(23(27)16-18-8-6-10-22-19(18)11-14-28-22)24-20-9-3-2-7-17(20)15-21(24)26-12-4-5-13-26/h2-3,6-11,14,21,24H,4-5,12-13,15-16H2,1H3/t21-,24-/m1/s1

InChIKey

BHSBSYWPHBUFFC-ZJSXRUAMSA-N

Compound name

2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]acetamide

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]+	391.18385	196.4
[M+Na]+	413.16579	203.1
[M-H]-	389.16929	208.7
[M+NH4]+	408.21039	214.8
[M+K]+	429.13973	198.5
[M+H-H2O]+	373.17383	189.9
[M+HCOO]-	435.17477	213.0
[M+CH3COO]-	449.19042	206.9
[M+Na-2H]-	411.15124	191.3
[M]+	390.17602	199.3
[M]-	390.17712	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.18385

196.4

[M+Na]+

413.16579

203.1

[M-H]-

389.16929

208.7

[M+NH4]+

408.21039

214.8

[M+K]+

429.13973

198.5

[M+H-H2O]+

373.17383

189.9

[M+HCOO]-

435.17477

213.0

[M+CH3COO]-

449.19042

206.9

[M+Na-2H]-

411.15124

191.3

[M]+

390.17602

199.3

[M]-

390.17712

199.3

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

116627-82-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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