PubChemLite - 99609-23-1 (C17H13ClFN5O2)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=N1)C2=C3C4CCCN4C(=O)C5=C(N3C=N2)C=CC(=C5Cl)F

InChI

InChI=1S/C17H13ClFN5O2/c1-8-21-16(26-22-8)14-15-11-3-2-6-23(11)17(25)12-10(24(15)7-20-14)5-4-9(19)13(12)18/h4-5,7,11H,2-3,6H2,1H3

InChIKey

OVOOVVRFTWWORC-UHFFFAOYSA-N

Compound name

14-chloro-15-fluoro-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-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]+	374.08148	183.7
[M+Na]+	396.06342	198.8
[M-H]-	372.06692	190.1
[M+NH4]+	391.10802	197.3
[M+K]+	412.03736	194.9
[M+H-H2O]+	356.07146	172.7
[M+HCOO]-	418.07240	194.6
[M+CH3COO]-	432.08805	194.6
[M+Na-2H]-	394.04887	181.4
[M]+	373.07365	187.1
[M]-	373.07475	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.08148

183.7

[M+Na]+

396.06342

198.8

[M-H]-

372.06692

190.1

[M+NH4]+

391.10802

197.3

[M+K]+

412.03736

194.9

[M+H-H2O]+

356.07146

172.7

[M+HCOO]-

418.07240

194.6

[M+CH3COO]-

432.08805

194.6

[M+Na-2H]-

394.04887

181.4

[M]+

373.07365

187.1

[M]-

373.07475

187.1

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

99609-23-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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