PubChemLite - Fl-078 (C20H14B2N2O12)

Structural Information

Molecular Formula

SMILES

B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC2=CC=C(C=C2)OC(=O)C3=CC(=CC(=C3)B(O)O)[N+](=O)[O-])(O)O

InChI

InChI=1S/C20H14B2N2O12/c25-19(11-5-13(21(27)28)9-15(7-11)23(31)32)35-17-1-2-18(4-3-17)36-20(26)12-6-14(22(29)30)10-16(8-12)24(33)34/h1-10,27-30H

InChIKey

VHPAREHFOBKUCA-UHFFFAOYSA-N

Compound name

[3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid

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]+	497.08055	200.1
[M+Na]+	519.06249	198.8
[M-H]-	495.06599	204.0
[M+NH4]+	514.10709	192.8
[M+K]+	535.03643	190.9
[M+H-H2O]+	479.07053	198.2
[M+HCOO]-	541.07147	215.2
[M+CH3COO]-	555.08712	217.3
[M+Na-2H]-	517.04794	203.1
[M]+	496.07272	197.2
[M]-	496.07382	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.08055

200.1

[M+Na]+

519.06249

198.8

[M-H]-

495.06599

204.0

[M+NH4]+

514.10709

192.8

[M+K]+

535.03643

190.9

[M+H-H2O]+

479.07053

198.2

[M+HCOO]-

541.07147

215.2

[M+CH3COO]-

555.08712

217.3

[M+Na-2H]-

517.04794

203.1

[M]+

496.07272

197.2

[M]-

496.07382

197.2

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

Fl-078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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