PubChemLite - V-102 (C17H13BrN4O5)

Structural Information

Molecular Formula

SMILES

COC1=NC(=O)NC2=C1C(C3=C(O2)NC(=O)N=C3OC)C4=CC=C(C=C4)Br

InChI

InChI=1S/C17H13BrN4O5/c1-25-12-10-9(7-3-5-8(18)6-4-7)11-13(26-2)20-17(24)22-15(11)27-14(10)21-16(23)19-12/h3-6,9H,1-2H3,(H,19,21,23)(H,20,22,24)

InChIKey

WBCZZPHEPUHBJS-UHFFFAOYSA-N

Compound name

9-(4-bromophenyl)-7,11-dimethoxy-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-5,13-dione

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]+	433.01421	189.4
[M+Na]+	454.99615	202.7
[M-H]-	430.99965	194.2
[M+NH4]+	450.04075	197.3
[M+K]+	470.97009	190.9
[M+H-H2O]+	415.00419	185.4
[M+HCOO]-	477.00513	200.1
[M+CH3COO]-	491.02078	199.8
[M+Na-2H]-	452.98160	195.9
[M]+	432.00638	210.8
[M]-	432.00748	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.01421

189.4

[M+Na]+

454.99615

202.7

[M-H]-

430.99965

194.2

[M+NH4]+

450.04075

197.3

[M+K]+

470.97009

190.9

[M+H-H2O]+

415.00419

185.4

[M+HCOO]-

477.00513

200.1

[M+CH3COO]-

491.02078

199.8

[M+Na-2H]-

452.98160

195.9

[M]+

432.00638

210.8

[M]-

432.00748

210.8

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

V-102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe