CID 3057017

Ethanone, 2-(1h-imidazol-1-yl)-1-(4-nitro-2,3,5,6-tetramethylphenyl)-

Structural Information

Molecular Formula
C15H17N3O3
SMILES
CC1=C(C(=C(C(=C1C(=O)CN2C=CN=C2)C)C)[N+](=O)[O-])C
InChI
InChI=1S/C15H17N3O3/c1-9-11(3)15(18(20)21)12(4)10(2)14(9)13(19)7-17-6-5-16-8-17/h5-6,8H,7H2,1-4H3
InChIKey
RVAGHHKUOWZRPI-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

287.12698 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.134256 165.7
[M+Na]+ 310.116198 174.6
[M-H]- 286.119704 171.1
[M+NH4]+ 305.160803 180.3
[M+K]+ 326.090138 167.1
[M+H-H2O]+ 270.124240 162.3
[M+HCOO]- 332.125181 188.3
[M+CH3COO]- 346.140831 199.3
[M+Na-2H]- 308.101646 168.0
[M]+ 287.12643142 167.5
[M]- 287.12752858 167.5
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