CID 4418901

4-(1-methyl-1-nitropropyl)benzophenone

Structural Information

Molecular Formula
C17H17NO3
SMILES
CCC(C)(C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H17NO3/c1-3-17(2,18(20)21)15-11-9-14(10-12-15)16(19)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKey
WUIIDEQESTVYRL-UHFFFAOYSA-N
Compound name
[4-(2-nitrobutan-2-yl)phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.12085 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12813 165.4
[M+Na]+ 306.11007 170.4
[M-H]- 282.11357 171.9
[M+NH4]+ 301.15467 179.9
[M+K]+ 322.08401 163.2
[M+H-H2O]+ 266.11811 162.4
[M+HCOO]- 328.11905 187.7
[M+CH3COO]- 342.13470 195.7
[M+Na-2H]- 304.09552 172.0
[M]+ 283.12030 164.3
[M]- 283.12140 164.3
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