PubChemLite - 917896-43-6 (C19H20F3N3)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=N1)N[C@@H]2C[C@H]3CC[C@@H]2C3)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C19H20F3N3/c1-11-23-10-16(13-4-6-15(7-5-13)19(20,21)22)18(24-11)25-17-9-12-2-3-14(17)8-12/h4-7,10,12,14,17H,2-3,8-9H2,1H3,(H,23,24,25)/t12-,14+,17+/m0/s1

InChIKey

ADHZHPOKTRHZGT-DXCKQFNASA-N

Compound name

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-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]+	348.16820	180.3
[M+Na]+	370.15014	188.0
[M-H]-	346.15364	183.4
[M+NH4]+	365.19474	195.8
[M+K]+	386.12408	181.3
[M+H-H2O]+	330.15818	169.4
[M+HCOO]-	392.15912	194.9
[M+CH3COO]-	406.17477	189.6
[M+Na-2H]-	368.13559	180.1
[M]+	347.16037	175.1
[M]-	347.16147	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.16820

180.3

[M+Na]+

370.15014

188.0

[M-H]-

346.15364

183.4

[M+NH4]+

365.19474

195.8

[M+K]+

386.12408

181.3

[M+H-H2O]+

330.15818

169.4

[M+HCOO]-

392.15912

194.9

[M+CH3COO]-

406.17477

189.6

[M+Na-2H]-

368.13559

180.1

[M]+

347.16037

175.1

[M]-

347.16147

175.1

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

917896-43-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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