CID 4052583

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

Structural Information

Molecular Formula
C20H23NO3
SMILES
CCC(C)(C(C)(C)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H23NO3/c1-5-20(4,21(23)24)19(2,3)17-13-11-16(12-14-17)18(22)15-9-7-6-8-10-15/h6-14H,5H2,1-4H3
InChIKey
QMKCRAPASOFFPS-UHFFFAOYSA-N
Compound name
[4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1678 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.17508 175.8
[M+Na]+ 348.15702 188.9
[M+NH4]+ 343.20162 182.8
[M+K]+ 364.13096 185.4
[M-H]- 324.16052 180.0
[M+Na-2H]- 346.14247 183.7
[M]+ 325.16725 178.9
[M]- 325.16835 178.9
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

No patent data available for this compound.