CID 3062843

3-((alpha-methylphenethyl)amino)-4'-nitro-propiophenone hydrochloride

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CC(CC1=CC=CC=C1)NCCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H20N2O3/c1-14(13-15-5-3-2-4-6-15)19-12-11-18(21)16-7-9-17(10-8-16)20(22)23/h2-10,14,19H,11-13H2,1H3
InChIKey
UQXFLXUVSXRVEU-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-3-(1-phenylpropan-2-ylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1474 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 174.2
[M+Na]+ 335.13662 176.9
[M-H]- 311.14012 179.9
[M+NH4]+ 330.18122 186.7
[M+K]+ 351.11056 169.4
[M+H-H2O]+ 295.14466 169.9
[M+HCOO]- 357.14560 197.5
[M+CH3COO]- 371.16125 204.0
[M+Na-2H]- 333.12207 178.2
[M]+ 312.14685 172.5
[M]- 312.14795 172.5
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.