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
2
Annotation Hits

1
References

28
Patents

242.1419 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.149176 157.6
[M+Na]+ 265.131118 164.9
[M-H]- 241.134624 161.9
[M+NH4]+ 260.175723 174.6
[M+K]+ 281.105058 160.5
[M+H-H2O]+ 225.139160 150.5
[M+HCOO]- 287.140101 178.5
[M+CH3COO]- 301.155751 195.7
[M+Na-2H]- 263.116566 157.1
[M]+ 242.14135142 155.5
[M]- 242.14244858 155.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe