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]+ 285.123376 164.8
[M+Na]+ 307.105318 168.7
[M-H]- 283.108824 170.8
[M+NH4]+ 302.149923 178.6
[M+K]+ 323.079258 161.1
[M+H-H2O]+ 267.113360 160.8
[M+HCOO]- 329.114301 189.8
[M+CH3COO]- 343.129951 197.3
[M+Na-2H]- 305.090766 171.1
[M]+ 284.11555142 163.0
[M]- 284.11664858 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