PubChemLite - Schembl2971699 (C31H29ClN4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2C=C1)C3=C(C=C(N3)C4=CC=C(C=C4)Cl)CN5CCN(CC5)C6=CC=CC=N6

InChI

InChI=1S/C31H29ClN4/c1-22-9-10-23-6-2-3-7-27(23)30(22)31-25(20-28(34-31)24-11-13-26(32)14-12-24)21-35-16-18-36(19-17-35)29-8-4-5-15-33-29/h2-15,20,34H,16-19,21H2,1H3

InChIKey

NJUOTFYEEZQUQT-UHFFFAOYSA-N

Compound name

1-[[5-(4-chlorophenyl)-2-(2-methylnaphthalen-1-yl)-1H-pyrrol-3-yl]methyl]-4-pyridin-2-ylpiperazine

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]+	493.21535	224.7
[M+Na]+	515.19729	231.9
[M-H]-	491.20079	233.3
[M+NH4]+	510.24189	227.9
[M+K]+	531.17123	219.5
[M+H-H2O]+	475.20533	208.9
[M+HCOO]-	537.20627	232.0
[M+CH3COO]-	551.22192	229.9
[M+Na-2H]-	513.18274	222.2
[M]+	492.20752	222.3
[M]-	492.20862	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.21535

224.7

[M+Na]+

515.19729

231.9

[M-H]-

491.20079

233.3

[M+NH4]+

510.24189

227.9

[M+K]+

531.17123

219.5

[M+H-H2O]+

475.20533

208.9

[M+HCOO]-

537.20627

232.0

[M+CH3COO]-

551.22192

229.9

[M+Na-2H]-

513.18274

222.2

[M]+

492.20752

222.3

[M]-

492.20862

222.3

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

Schembl2971699

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe