PubChemLite - Xl-281 (C24H19ClN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)Cl)N2C(=O)C3=CC=CC=C3C2(C4=CC5=C(C=C4)N=C(N5)NC(=O)OC)O

InChI

InChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,32)14-8-10-18-19(11-14)27-22(26-18)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31)

InChIKey

MMNNTJYFHUDSKL-UHFFFAOYSA-N

Compound name

methyl N-[6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

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]+	463.11678	207.4
[M+Na]+	485.09872	218.7
[M-H]-	461.10222	214.9
[M+NH4]+	480.14332	218.8
[M+K]+	501.07266	211.0
[M+H-H2O]+	445.10676	198.4
[M+HCOO]-	507.10770	220.1
[M+CH3COO]-	521.12335	216.4
[M+Na-2H]-	483.08417	207.5
[M]+	462.10895	212.9
[M]-	462.11005	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.11678

207.4

[M+Na]+

485.09872

218.7

[M-H]-

461.10222

214.9

[M+NH4]+

480.14332

218.8

[M+K]+

501.07266

211.0

[M+H-H2O]+

445.10676

198.4

[M+HCOO]-

507.10770

220.1

[M+CH3COO]-

521.12335

216.4

[M+Na-2H]-

483.08417

207.5

[M]+

462.10895

212.9

[M]-

462.11005

212.9

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

Xl-281

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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