PubChemLite - 630407-66-8 (C25H26ClNO4S)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C=C2CC1)S(=O)(=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl)OC

InChI

InChI=1S/C25H26ClNO4S/c1-27-13-11-19-15-24(30-2)25(16-20(19)12-14-27)32(28,29)23-9-7-22(8-10-23)31-17-18-3-5-21(26)6-4-18/h3-10,15-16H,11-14,17H2,1-2H3

InChIKey

HIBWHHQXUSKNOV-UHFFFAOYSA-N

Compound name

7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

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]+	472.13438	213.6
[M+Na]+	494.11632	227.2
[M+NH4]+	489.16092	220.3
[M+K]+	510.09026	217.6
[M-H]-	470.11982	218.7
[M+Na-2H]-	492.10177	220.9
[M]+	471.12655	218.0
[M]-	471.12765	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.13438

213.6

[M+Na]+

494.11632

227.2

[M+NH4]+

489.16092

220.3

[M+K]+

510.09026

217.6

[M-H]-

470.11982

218.7

[M+Na-2H]-

492.10177

220.9

[M]+

471.12655

218.0

[M]-

471.12765

218.0

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

630407-66-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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