PubChemLite - Nsc709483 (C29H27ClN4O2)

Structural Information

Molecular Formula

SMILES

C=C1C2=NC3=CC=CC=C3N2C=C(N1C4=CC=C(C=C4)OCCN5CCOCC5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C29H27ClN4O2/c1-21-29-31-26-4-2-3-5-27(26)33(29)20-28(22-6-8-23(30)9-7-22)34(21)24-10-12-25(13-11-24)36-19-16-32-14-17-35-18-15-32/h2-13,20H,1,14-19H2

InChIKey

USGMCRSXSSPJHQ-UHFFFAOYSA-N

Compound name

4-[2-[4-[3-(4-chlorophenyl)-1-methylidenepyrazino[1,2-a]benzimidazol-2-yl]phenoxy]ethyl]morpholine

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]+	499.18953	224.8
[M+Na]+	521.17147	232.5
[M-H]-	497.17497	233.1
[M+NH4]+	516.21607	228.1
[M+K]+	537.14541	223.4
[M+H-H2O]+	481.17951	209.4
[M+HCOO]-	543.18045	230.9
[M+CH3COO]-	557.19610	230.5
[M+Na-2H]-	519.15692	223.1
[M]+	498.18170	225.9
[M]-	498.18280	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.18953

224.8

[M+Na]+

521.17147

232.5

[M-H]-

497.17497

233.1

[M+NH4]+

516.21607

228.1

[M+K]+

537.14541

223.4

[M+H-H2O]+

481.17951

209.4

[M+HCOO]-

543.18045

230.9

[M+CH3COO]-

557.19610

230.5

[M+Na-2H]-

519.15692

223.1

[M]+

498.18170

225.9

[M]-

498.18280

225.9

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

Nsc709483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe