CID 154926030

2-((4-methylpentan-2-yl)amino)-5-(phenylamino)cyclohexa-2,5-diene-1,4-dione

Structural Information

Molecular Formula
C18H22N2O2
SMILES
CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2
InChI
InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3
InChIKey
UBMGKRIXKUIXFQ-UHFFFAOYSA-N
Compound name
2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

96
References

1
Patents

298.16812 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 171.6
[M+Na]+ 321.15734 176.3
[M-H]- 297.16084 177.9
[M+NH4]+ 316.20194 186.0
[M+K]+ 337.13128 172.8
[M+H-H2O]+ 281.16538 163.3
[M+HCOO]- 343.16632 194.0
[M+CH3COO]- 357.18197 212.1
[M+Na-2H]- 319.14279 172.7
[M]+ 298.16757 170.6
[M]- 298.16867 170.6
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