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

0
Patents

311.15213 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15941 172.4
[M+Na]+ 334.14135 177.0
[M-H]- 310.14485 178.9
[M+NH4]+ 329.18595 185.9
[M+K]+ 350.11529 170.0
[M+H-H2O]+ 294.14939 169.8
[M+HCOO]- 356.15033 192.5
[M+CH3COO]- 370.16598 202.1
[M+Na-2H]- 332.12680 179.6
[M]+ 311.15158 171.6
[M]- 311.15268 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