PubChemLite - 486460-31-5 (C16H16F5N5O)

Structural Information

Molecular Formula

SMILES

C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=C(C=CC(=C3)F)F)N

InChI

InChI=1S/C16H16F5N5O/c17-10-1-2-12(18)9(5-10)6-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21/h1-2,5,11H,3-4,6-8,22H2/t11-/m1/s1

InChIKey

ABTMQWQGGARRSK-LLVKDONJSA-N

Compound name

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-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]+	390.13478	181.3
[M+Na]+	412.11672	185.7
[M+NH4]+	407.16132	182.2
[M+K]+	428.09066	184.3
[M-H]-	388.12022	175.1
[M+Na-2H]-	410.10217	181.2
[M]+	389.12695	179.4
[M]-	389.12805	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.13478

181.3

[M+Na]+

412.11672

185.7

[M+NH4]+

407.16132

182.2

[M+K]+

428.09066

184.3

[M-H]-

388.12022

175.1

[M+Na-2H]-

410.10217

181.2

[M]+

389.12695

179.4

[M]-

389.12805

179.4

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

486460-31-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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