PubChemLite - 1100094-16-3 (C24H25FN6O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CN=C(C(=N2)C3=NC4=C(N3)C=C(C=C4)F)N)OCCN5CCCC5

InChI

InChI=1S/C24H25FN6O2/c1-32-21-12-15(4-7-20(21)33-11-10-31-8-2-3-9-31)19-14-27-23(26)22(28-19)24-29-17-6-5-16(25)13-18(17)30-24/h4-7,12-14H,2-3,8-11H2,1H3,(H2,26,27)(H,29,30)

InChIKey

CEKYOUIQCZPVSY-UHFFFAOYSA-N

Compound name

3-(6-fluoro-1H-benzimidazol-2-yl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazin-2-amine

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]+	449.20958	205.0
[M+Na]+	471.19152	213.2
[M-H]-	447.19502	210.7
[M+NH4]+	466.23612	210.3
[M+K]+	487.16546	204.7
[M+H-H2O]+	431.19956	191.7
[M+HCOO]-	493.20050	219.7
[M+CH3COO]-	507.21615	212.1
[M+Na-2H]-	469.17697	202.9
[M]+	448.20175	204.7
[M]-	448.20285	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.20958

205.0

[M+Na]+

471.19152

213.2

[M-H]-

447.19502

210.7

[M+NH4]+

466.23612

210.3

[M+K]+

487.16546

204.7

[M+H-H2O]+

431.19956

191.7

[M+HCOO]-

493.20050

219.7

[M+CH3COO]-

507.21615

212.1

[M+Na-2H]-

469.17697

202.9

[M]+

448.20175

204.7

[M]-

448.20285

204.7

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

1100094-16-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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