CID 27312

4,4,4-trinitrobutyrophenone

Structural Information

Molecular Formula
C10H9N3O7
SMILES
C1=CC=C(C=C1)C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O7/c14-9(8-4-2-1-3-5-8)6-7-10(11(15)16,12(17)18)13(19)20/h1-5H,6-7H2
InChIKey
DJJWSSZEXBDPHW-UHFFFAOYSA-N
Compound name
4,4,4-trinitro-1-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

283.04404 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05132 172.0
[M+Na]+ 306.03326 180.7
[M-H]- 282.03676 176.6
[M+NH4]+ 301.07786 180.8
[M+K]+ 322.00720 175.5
[M+H-H2O]+ 266.04130 152.5
[M+HCOO]- 328.04224 190.8
[M+CH3COO]- 342.05789 183.6
[M+Na-2H]- 304.01871 170.0
[M]+ 283.04349 165.3
[M]- 283.04459 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe