PubChemLite - Schembl4367653 (C17H13Br2ClFN3O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)NNC(=N1)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)Br)Br)F

InChI

InChI=1S/C17H13Br2ClFN3O2/c1-8-17(25)24-23-14(22-8)4-9-2-3-13(20)16(15(9)21)26-12-6-10(18)5-11(19)7-12/h2-3,5-8H,4H2,1H3,(H,22,23)(H,24,25)/t8-/m1/s1

InChIKey

MABSUUJTOZTNIG-MRVPVSSYSA-N

Compound name

(5R)-3-[[4-chloro-3-(3,5-dibromophenoxy)-2-fluorophenyl]methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-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]+	503.91200	180.0
[M+Na]+	525.89394	190.9
[M-H]-	501.89744	185.3
[M+NH4]+	520.93854	189.3
[M+K]+	541.86788	172.6
[M+H-H2O]+	485.90198	185.7
[M+HCOO]-	547.90292	184.8
[M+CH3COO]-	561.91857	189.8
[M+Na-2H]-	523.87939	181.9
[M]+	502.90417	212.7
[M]-	502.90527	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.91200

180.0

[M+Na]+

525.89394

190.9

[M-H]-

501.89744

185.3

[M+NH4]+

520.93854

189.3

[M+K]+

541.86788

172.6

[M+H-H2O]+

485.90198

185.7

[M+HCOO]-

547.90292

184.8

[M+CH3COO]-

561.91857

189.8

[M+Na-2H]-

523.87939

181.9

[M]+

502.90417

212.7

[M]-

502.90527

212.7

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

Schembl4367653

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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