CID 496664

Nsc697127

Structural Information

Molecular Formula
C21H24FNO3
SMILES
CC1=C(C(=C(C(=O)C1=O)C(C)CCC=C(C)C)O)NC2=CC=CC=C2F
InChI
InChI=1S/C21H24FNO3/c1-12(2)8-7-9-13(3)17-20(25)18(14(4)19(24)21(17)26)23-16-11-6-5-10-15(16)22/h5-6,8,10-11,13,23,25H,7,9H2,1-4H3
InChIKey
CXKMYZWMYFJLGU-UHFFFAOYSA-N
Compound name
4-(2-fluoroanilino)-5-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.174 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18128 185.0
[M+Na]+ 380.16322 191.9
[M-H]- 356.16672 189.3
[M+NH4]+ 375.20782 197.5
[M+K]+ 396.13716 186.7
[M+H-H2O]+ 340.17126 176.5
[M+HCOO]- 402.17220 203.1
[M+CH3COO]- 416.18785 220.9
[M+Na-2H]- 378.14867 181.2
[M]+ 357.17345 184.8
[M]- 357.17455 184.8
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.