PubChemLite - Nsc628131 (C25H28N4)

Structural Information

Molecular Formula

SMILES

C1CC2CN(C(=C3C=CC(=C(C#N)C#N)C=C3)N2C1)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C25H28N4/c26-14-22(15-27)20-3-5-21(6-4-20)24-28-7-1-2-23(28)16-29(24)25-11-17-8-18(12-25)10-19(9-17)13-25/h3-6,17-19,23H,1-2,7-13,16H2

InChIKey

PGZLWTUVUSVNGX-UHFFFAOYSA-N

Compound name

2-[4-[2-(1-adamantyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

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]+	385.23866	184.2
[M+Na]+	407.22060	193.5
[M-H]-	383.22410	183.5
[M+NH4]+	402.26520	197.1
[M+K]+	423.19454	172.0
[M+H-H2O]+	367.22864	167.8
[M+HCOO]-	429.22958	182.2
[M+CH3COO]-	443.24523	186.6
[M+Na-2H]-	405.20605	182.6
[M]+	384.23083	173.3
[M]-	384.23193	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.23866

184.2

[M+Na]+

407.22060

193.5

[M-H]-

383.22410

183.5

[M+NH4]+

402.26520

197.1

[M+K]+

423.19454

172.0

[M+H-H2O]+

367.22864

167.8

[M+HCOO]-

429.22958

182.2

[M+CH3COO]-

443.24523

186.6

[M+Na-2H]-

405.20605

182.6

[M]+

384.23083

173.3

[M]-

384.23193

173.3

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

Nsc628131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe