CID 4395784

4-(2-nitro-1,1,2-trimethylpropyl)benzophenone

Structural Information

Molecular Formula
C19H21NO3
SMILES
CC(C)(C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(C)(C)[N+](=O)[O-]
InChI
InChI=1S/C19H21NO3/c1-18(2,19(3,4)20(22)23)16-12-10-15(11-13-16)17(21)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKey
SJLJPZOVZYFZIG-UHFFFAOYSA-N
Compound name
[4-(2,3-dimethyl-3-nitrobutan-2-yl)phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

311.15213 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.159406 172.4
[M+Na]+ 334.141348 177.0
[M-H]- 310.144854 178.9
[M+NH4]+ 329.185953 185.9
[M+K]+ 350.115288 170.0
[M+H-H2O]+ 294.149390 169.8
[M+HCOO]- 356.150331 192.5
[M+CH3COO]- 370.165981 202.1
[M+Na-2H]- 332.126796 179.6
[M]+ 311.15158142 171.6
[M]- 311.15267858 171.6
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