PubChemLite - Jnj-54175446 (C18H13ClF4N6O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C2=C(CCN1C(=O)C3=C(C(=CC=C3)C(F)(F)F)Cl)N(N=N2)C4=NC=C(C=N4)F

InChI

InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1

InChIKey

CWFVVQFVGMFTBD-SECBINFHSA-N

Compound name

[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

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]+	441.08483	201.7
[M+Na]+	463.06677	213.5
[M-H]-	439.07027	200.2
[M+NH4]+	458.11137	206.5
[M+K]+	479.04071	204.0
[M+H-H2O]+	423.07481	186.0
[M+HCOO]-	485.07575	203.9
[M+CH3COO]-	499.09140	208.0
[M+Na-2H]-	461.05222	200.0
[M]+	440.07700	199.0
[M]-	440.07810	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.08483

201.7

[M+Na]+

463.06677

213.5

[M-H]-

439.07027

200.2

[M+NH4]+

458.11137

206.5

[M+K]+

479.04071

204.0

[M+H-H2O]+

423.07481

186.0

[M+HCOO]-

485.07575

203.9

[M+CH3COO]-

499.09140

208.0

[M+Na-2H]-

461.05222

200.0

[M]+

440.07700

199.0

[M]-

440.07810

199.0

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

Jnj-54175446

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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