CID 6669

Musk ketone

Structural Information

Molecular Formula
C14H18N2O5
SMILES
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
InChI
InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
InChIKey
WXCMHFPAUCOJIG-UHFFFAOYSA-N
Compound name
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

85
References

5606
Patents

294.12158 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.128856 165.0
[M+Na]+ 317.110798 172.4
[M-H]- 293.114304 169.6
[M+NH4]+ 312.155403 187.4
[M+K]+ 333.084738 162.9
[M+H-H2O]+ 277.118840 168.6
[M+HCOO]- 339.119781 200.6
[M+CH3COO]- 353.135431 196.7
[M+Na-2H]- 315.096246 170.3
[M]+ 294.12103142 165.3
[M]- 294.12212858 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