CID 4149182

5,5-dimethyl-3-(3-nitroanilino)-2-cyclohexen-1-one

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CC1(CC(=CC(=O)C1)NC2=CC(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C14H16N2O3/c1-14(2)8-11(7-13(17)9-14)15-10-4-3-5-12(6-10)16(18)19/h3-7,15H,8-9H2,1-2H3
InChIKey
AWQCYWVLVFABER-UHFFFAOYSA-N
Compound name
5,5-dimethyl-3-(3-nitroanilino)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1161 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.123376 156.6
[M+Na]+ 283.105318 162.7
[M-H]- 259.108824 163.4
[M+NH4]+ 278.149923 174.1
[M+K]+ 299.079258 155.8
[M+H-H2O]+ 243.113360 154.3
[M+HCOO]- 305.114301 180.5
[M+CH3COO]- 319.129951 192.9
[M+Na-2H]- 281.090766 163.3
[M]+ 260.11555142 153.3
[M]- 260.11664858 153.3
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

No patent data available for this compound.