PubChemLite - 477730-25-9 (C23H17BrFN3O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=CC=C(C=C2)F)OC(=O)C3=CC(=CC=C3)Br

InChI

InChI=1S/C23H17BrFN3O5/c1-32-20-11-14(5-10-19(20)33-23(31)15-3-2-4-16(24)12-15)13-26-28-22(30)21(29)27-18-8-6-17(25)7-9-18/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+

InChIKey

JJEBPGGSPCIUMW-LGJNPRDNSA-N

Compound name

[4-[(E)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

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]+	514.04085	209.7
[M+Na]+	536.02279	216.2
[M-H]-	512.02629	220.8
[M+NH4]+	531.06739	218.6
[M+K]+	551.99673	205.2
[M+H-H2O]+	496.03083	202.9
[M+HCOO]-	558.03177	231.0
[M+CH3COO]-	572.04742	243.0
[M+Na-2H]-	534.00824	211.1
[M]+	513.03302	229.1
[M]-	513.03412	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.04085

209.7

[M+Na]+

536.02279

216.2

[M-H]-

512.02629

220.8

[M+NH4]+

531.06739

218.6

[M+K]+

551.99673

205.2

[M+H-H2O]+

496.03083

202.9

[M+HCOO]-

558.03177

231.0

[M+CH3COO]-

572.04742

243.0

[M+Na-2H]-

534.00824

211.1

[M]+

513.03302

229.1

[M]-

513.03412

229.1

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

477730-25-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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