PubChemLite - 110406-47-8 (C31H34ClN3O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCCN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C31H34ClN3O2/c1-37-27-16-12-23(13-17-27)6-4-19-34-20-5-7-26(18-21-34)35-31(36)29-9-3-2-8-28(29)30(33-35)22-24-10-14-25(32)15-11-24/h2-3,8-17,26H,4-7,18-22H2,1H3

InChIKey

TXGUXERRIYKUJH-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-methoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one

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]+	516.24123	232.9
[M+Na]+	538.22317	238.9
[M-H]-	514.22667	241.2
[M+NH4]+	533.26777	236.0
[M+K]+	554.19711	234.3
[M+H-H2O]+	498.23121	218.2
[M+HCOO]-	560.23215	240.8
[M+CH3COO]-	574.24780	237.8
[M+Na-2H]-	536.20862	230.9
[M]+	515.23340	231.3
[M]-	515.23450	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.24123

232.9

[M+Na]+

538.22317

238.9

[M-H]-

514.22667

241.2

[M+NH4]+

533.26777

236.0

[M+K]+

554.19711

234.3

[M+H-H2O]+

498.23121

218.2

[M+HCOO]-

560.23215

240.8

[M+CH3COO]-

574.24780

237.8

[M+Na-2H]-

536.20862

230.9

[M]+

515.23340

231.3

[M]-

515.23450

231.3

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

110406-47-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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