PubChemLite - 57602-85-4 (C21H25ClN2S)

Structural Information

Molecular Formula

SMILES

CCN(C)[C@H]1CCN(C1)[C@H]2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C21H25ClN2S/c1-3-23(2)17-10-11-24(14-17)19-12-15-6-4-5-7-20(15)25-21-9-8-16(22)13-18(19)21/h4-9,13,17,19H,3,10-12,14H2,1-2H3/t17-,19-/m0/s1

InChIKey

HLPPSQPFFGNHHE-HKUYNNGSSA-N

Compound name

(3S)-1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-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]+	373.14998	187.1
[M+Na]+	395.13192	198.9
[M+NH4]+	390.17652	196.9
[M+K]+	411.10586	190.4
[M-H]-	371.13542	193.0
[M+Na-2H]-	393.11737	192.8
[M]+	372.14215	191.4
[M]-	372.14325	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.14998

187.1

[M+Na]+

395.13192

198.9

[M+NH4]+

390.17652

196.9

[M+K]+

411.10586

190.4

[M-H]-

371.13542

193.0

[M+Na-2H]-

393.11737

192.8

[M]+

372.14215

191.4

[M]-

372.14325

191.4

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

57602-85-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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