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 177.3
[M+Na]+ 348.15702 181.5
[M-H]- 324.16052 183.6
[M+NH4]+ 343.20162 190.2
[M+K]+ 364.13096 174.2
[M+H-H2O]+ 308.16506 174.5
[M+HCOO]- 370.16600 197.0
[M+CH3COO]- 384.18165 205.1
[M+Na-2H]- 346.14247 183.9
[M]+ 325.16725 176.8
[M]- 325.16835 176.8
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