PubChemLite - 108612-61-9 (C27H31FN6O)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)NC(=N1)N(C)C2CCN(CC2)C3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F

InChI

InChI=1S/C27H31FN6O/c1-3-6-21-17-25(35)31-26(29-21)32(2)22-13-15-33(16-14-22)27-30-23-7-4-5-8-24(23)34(27)18-19-9-11-20(28)12-10-19/h4-5,7-12,17,22H,3,6,13-16,18H2,1-2H3,(H,29,31,35)

InChIKey

HSHXZYRNRWSLKZ-UHFFFAOYSA-N

Compound name

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-propyl-1H-pyrimidin-6-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]+	475.26161	218.8
[M+Na]+	497.24355	225.3
[M-H]-	473.24705	224.3
[M+NH4]+	492.28815	221.4
[M+K]+	513.21749	215.7
[M+H-H2O]+	457.25159	203.2
[M+HCOO]-	519.25253	230.7
[M+CH3COO]-	533.26818	224.2
[M+Na-2H]-	495.22900	216.9
[M]+	474.25378	216.6
[M]-	474.25488	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.26161

218.8

[M+Na]+

497.24355

225.3

[M-H]-

473.24705

224.3

[M+NH4]+

492.28815

221.4

[M+K]+

513.21749

215.7

[M+H-H2O]+

457.25159

203.2

[M+HCOO]-

519.25253

230.7

[M+CH3COO]-

533.26818

224.2

[M+Na-2H]-

495.22900

216.9

[M]+

474.25378

216.6

[M]-

474.25488

216.6

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

108612-61-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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