CID 71737

Isoprazone

Structural Information

Molecular Formula

C₁₅H₁₈N₂O

SMILES

CC1=C(C(=C(N1)C2=CC=CC=C2)N)C(=O)C(C)C

InChI

InChI=1S/C15H18N2O/c1-9(2)15(18)12-10(3)17-14(13(12)16)11-7-5-4-6-8-11/h4-9,17H,16H2,1-3H3

InChIKey

UMSWVMUFXHQAPJ-UHFFFAOYSA-N

Compound name

1-(4-amino-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-methylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 242.1419 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

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]+	243.14918	157.6
[M+Na]+	265.13112	164.9
[M-H]-	241.13462	161.9
[M+NH4]+	260.17572	174.6
[M+K]+	281.10506	160.5
[M+H-H2O]+	225.13916	150.5
[M+HCOO]-	287.14010	178.5
[M+CH3COO]-	301.15575	195.7
[M+Na-2H]-	263.11657	157.1
[M]+	242.14135	155.5
[M]-	242.14245	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe