PubChemLite - 356568-13-3 (C25H21ClN2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3C(N(OC3C2=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)OC

InChI

InChI=1S/C25H21ClN2O4/c1-15-3-9-18(10-4-15)27-24(29)21-22(16-5-13-20(31-2)14-6-16)28(32-23(21)25(27)30)19-11-7-17(26)8-12-19/h3-14,21-23H,1-2H3

InChIKey

ZTJMXKJXJKCFMB-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-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]+	449.12628	209.6
[M+Na]+	471.10822	219.8
[M-H]-	447.11172	222.3
[M+NH4]+	466.15282	219.9
[M+K]+	487.08216	213.8
[M+H-H2O]+	431.11626	200.0
[M+HCOO]-	493.11720	222.3
[M+CH3COO]-	507.13285	219.4
[M+Na-2H]-	469.09367	204.3
[M]+	448.11845	214.5
[M]-	448.11955	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.12628

209.6

[M+Na]+

471.10822

219.8

[M-H]-

447.11172

222.3

[M+NH4]+

466.15282

219.9

[M+K]+

487.08216

213.8

[M+H-H2O]+

431.11626

200.0

[M+HCOO]-

493.11720

222.3

[M+CH3COO]-

507.13285

219.4

[M+Na-2H]-

469.09367

204.3

[M]+

448.11845

214.5

[M]-

448.11955

214.5

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

356568-13-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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