CID 85710942

Iprone

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC(C)NC(C)C(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H17NO3/c1-8(2)14-9(3)13(15)10-4-5-11-12(6-10)17-7-16-11/h4-6,8-9,14H,7H2,1-3H3
InChIKey
ZGELXFOIEWJEFM-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 155.7
[M+Na]+ 258.110068 161.2
[M-H]- 234.113574 161.1
[M+NH4]+ 253.154673 173.1
[M+K]+ 274.084008 162.0
[M+H-H2O]+ 218.118110 149.9
[M+HCOO]- 280.119051 175.0
[M+CH3COO]- 294.134701 195.3
[M+Na-2H]- 256.095516 159.1
[M]+ 235.12030142 157.7
[M]- 235.12139858 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.