PubChemLite - L3ez379bgb (C22H23ClF2N4O)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1C2CCN(CC2)C3=C(C4=NN=C(N4C=C3)CC5CC5)Cl)F)F

InChI

InChI=1S/C22H23ClF2N4O/c1-30-21-16(25)5-4-15(24)19(21)14-6-9-28(10-7-14)17-8-11-29-18(12-13-2-3-13)26-27-22(29)20(17)23/h4-5,8,11,13-14H,2-3,6-7,9-10,12H2,1H3

InChIKey

OXFCYNMUHYQEJB-UHFFFAOYSA-N

Compound name

8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

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]+	433.16011	207.1
[M+Na]+	455.14205	218.7
[M-H]-	431.14555	212.4
[M+NH4]+	450.18665	210.4
[M+K]+	471.11599	208.2
[M+H-H2O]+	415.15009	193.4
[M+HCOO]-	477.15103	216.0
[M+CH3COO]-	491.16668	214.1
[M+Na-2H]-	453.12750	203.3
[M]+	432.15228	209.4
[M]-	432.15338	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.16011

207.1

[M+Na]+

455.14205

218.7

[M-H]-

431.14555

212.4

[M+NH4]+

450.18665

210.4

[M+K]+

471.11599

208.2

[M+H-H2O]+

415.15009

193.4

[M+HCOO]-

477.15103

216.0

[M+CH3COO]-

491.16668

214.1

[M+Na-2H]-

453.12750

203.3

[M]+

432.15228

209.4

[M]-

432.15338

209.4

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

L3ez379bgb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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