CID 5289053

2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylene}cyclohexane-1,3-dione

Structural Information

Molecular Formula
C14H10F3NO5
SMILES
C1CC(=O)C(=C(C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])O)C(=O)C1
InChI
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2
InChIKey
PMHVFNYNPNKNRO-UHFFFAOYSA-N
Compound name
2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

329.05112 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05840 165.3
[M+Na]+ 352.04034 171.5
[M-H]- 328.04384 166.7
[M+NH4]+ 347.08494 177.4
[M+K]+ 368.01428 163.5
[M+H-H2O]+ 312.04838 161.0
[M+HCOO]- 374.04932 180.4
[M+CH3COO]- 388.06497 197.8
[M+Na-2H]- 350.02579 167.4
[M]+ 329.05057 156.2
[M]- 329.05167 156.2
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