PubChemLite - 310440-80-3 (C23H21ClN4O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=O)NC1C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C

InChI

InChI=1S/C23H21ClN4O3/c1-3-31-22(29)19-14(2)25-23(30)26-21(19)18-13-28(17-7-5-4-6-8-17)27-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H2,25,26,30)

InChIKey

RSCJZQSUGBIMQY-UHFFFAOYSA-N

Compound name

ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

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]+	437.13750	204.6
[M+Na]+	459.11944	212.5
[M-H]-	435.12294	209.9
[M+NH4]+	454.16404	209.4
[M+K]+	475.09338	203.6
[M+H-H2O]+	419.12748	192.7
[M+HCOO]-	481.12842	213.0
[M+CH3COO]-	495.14407	211.5
[M+Na-2H]-	457.10489	201.0
[M]+	436.12967	204.5
[M]-	436.13077	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.13750

204.6

[M+Na]+

459.11944

212.5

[M-H]-

435.12294

209.9

[M+NH4]+

454.16404

209.4

[M+K]+

475.09338

203.6

[M+H-H2O]+

419.12748

192.7

[M+HCOO]-

481.12842

213.0

[M+CH3COO]-

495.14407

211.5

[M+Na-2H]-

457.10489

201.0

[M]+

436.12967

204.5

[M]-

436.13077

204.5

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

310440-80-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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