PubChemLite - 37483-87-7 (C25H30Cl2N2O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2(CCCOC3=C2C=CC(=C3)Cl)C4CCOC5=C(C4)C=CC(=C5)Cl

InChI

InChI=1S/C25H30Cl2N2O2/c1-28-9-11-29(12-10-28)25(8-2-13-30-24-17-21(27)5-6-22(24)25)19-7-14-31-23-16-20(26)4-3-18(23)15-19/h3-6,16-17,19H,2,7-15H2,1H3

InChIKey

HKNXXWBHIKZHEV-UHFFFAOYSA-N

Compound name

1-[8-chloro-5-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]-4-methylpiperazine

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]+	461.17571	209.5
[M+Na]+	483.15765	219.0
[M-H]-	459.16115	217.7
[M+NH4]+	478.20225	217.1
[M+K]+	499.13159	216.4
[M+H-H2O]+	443.16569	198.7
[M+HCOO]-	505.16663	209.6
[M+CH3COO]-	519.18228	215.2
[M+Na-2H]-	481.14310	208.8
[M]+	460.16788	203.5
[M]-	460.16898	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.17571

209.5

[M+Na]+

483.15765

219.0

[M-H]-

459.16115

217.7

[M+NH4]+

478.20225

217.1

[M+K]+

499.13159

216.4

[M+H-H2O]+

443.16569

198.7

[M+HCOO]-

505.16663

209.6

[M+CH3COO]-

519.18228

215.2

[M+Na-2H]-

481.14310

208.8

[M]+

460.16788

203.5

[M]-

460.16898

203.5

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

37483-87-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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