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

3
Patents

287.12698 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.13426 165.7
[M+Na]+ 310.11620 174.6
[M-H]- 286.11970 171.1
[M+NH4]+ 305.16080 180.3
[M+K]+ 326.09014 167.1
[M+H-H2O]+ 270.12424 162.3
[M+HCOO]- 332.12518 188.3
[M+CH3COO]- 346.14083 199.3
[M+Na-2H]- 308.10165 168.0
[M]+ 287.12643 167.5
[M]- 287.12753 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