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

1
Patents

283.12085 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.128126 165.4
[M+Na]+ 306.110068 170.4
[M-H]- 282.113574 171.9
[M+NH4]+ 301.154673 179.9
[M+K]+ 322.084008 163.2
[M+H-H2O]+ 266.118110 162.4
[M+HCOO]- 328.119051 187.7
[M+CH3COO]- 342.134701 195.7
[M+Na-2H]- 304.095516 172.0
[M]+ 283.12030142 164.3
[M]- 283.12139858 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