CID 3044559

Propiophenone, 3-(benzylamino)-4'-nitro-, monohydrochloride

Structural Information

Molecular Formula
C16H16N2O3
SMILES
C1=CC=C(C=C1)CNCCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H16N2O3/c19-16(14-6-8-15(9-7-14)18(20)21)10-11-17-12-13-4-2-1-3-5-13/h1-9,17H,10-12H2
InChIKey
IRHKFCXGJJFQKE-UHFFFAOYSA-N
Compound name
3-(benzylamino)-1-(4-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

284.1161 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.12338 164.8
[M+Na]+ 307.10532 168.7
[M-H]- 283.10882 170.8
[M+NH4]+ 302.14992 178.6
[M+K]+ 323.07926 161.1
[M+H-H2O]+ 267.11336 160.8
[M+HCOO]- 329.11430 189.8
[M+CH3COO]- 343.12995 197.3
[M+Na-2H]- 305.09077 171.1
[M]+ 284.11555 163.0
[M]- 284.11665 163.0
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

patents stripe