PubChemLite - Schembl8297924 (C20H16B2N4O10)

Structural Information

Molecular Formula

SMILES

B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC(=CC(=C3)B(O)O)[N+](=O)[O-])(O)O

InChI

InChI=1S/C20H16B2N4O10/c27-19(11-5-13(21(29)30)9-17(7-11)25(33)34)23-15-1-2-16(4-3-15)24-20(28)12-6-14(22(31)32)10-18(8-12)26(35)36/h1-10,29-32H,(H,23,27)(H,24,28)

InChIKey

JBHJLTFEEOIBFO-UHFFFAOYSA-N

Compound name

[3-[[4-[(3-borono-5-nitrobenzoyl)amino]phenyl]carbamoyl]-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]+	495.11254	198.0
[M+Na]+	517.09448	195.6
[M-H]-	493.09798	201.7
[M+NH4]+	512.13908	197.8
[M+K]+	533.06842	186.6
[M+H-H2O]+	477.10252	196.0
[M+HCOO]-	539.10346	214.9
[M+CH3COO]-	553.11911	223.0
[M+Na-2H]-	515.07993	202.0
[M]+	494.10471	191.3
[M]-	494.10581	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.11254

198.0

[M+Na]+

517.09448

195.6

[M-H]-

493.09798

201.7

[M+NH4]+

512.13908

197.8

[M+K]+

533.06842

186.6

[M+H-H2O]+

477.10252

196.0

[M+HCOO]-

539.10346

214.9

[M+CH3COO]-

553.11911

223.0

[M+Na-2H]-

515.07993

202.0

[M]+

494.10471

191.3

[M]-

494.10581

191.3

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

Schembl8297924

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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