PubChemLite - 2839144-12-4 (C25H23BrN4O4)

Structural Information

Molecular Formula

SMILES

C1CC(CN(C1)C2=NC(=NC=C2Br)C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C25H23BrN4O4/c26-21-12-27-22(24(31)32)29-23(21)30-11-5-6-15(13-30)28-25(33)34-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,12,15,20H,5-6,11,13-14H2,(H,28,33)(H,31,32)

InChIKey

PCTNFQQWDWZKRU-UHFFFAOYSA-N

Compound name

5-bromo-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]pyrimidine-2-carboxylic 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]+	523.09758	214.3
[M+Na]+	545.07952	220.4
[M-H]-	521.08302	222.0
[M+NH4]+	540.12412	221.9
[M+K]+	561.05346	208.5
[M+H-H2O]+	505.08756	209.8
[M+HCOO]-	567.08850	224.3
[M+CH3COO]-	581.10415	221.6
[M+Na-2H]-	543.06497	214.7
[M]+	522.08975	230.4
[M]-	522.09085	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.09758

214.3

[M+Na]+

545.07952

220.4

[M-H]-

521.08302

222.0

[M+NH4]+

540.12412

221.9

[M+K]+

561.05346

208.5

[M+H-H2O]+

505.08756

209.8

[M+HCOO]-

567.08850

224.3

[M+CH3COO]-

581.10415

221.6

[M+Na-2H]-

543.06497

214.7

[M]+

522.08975

230.4

[M]-

522.09085

230.4

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

2839144-12-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe