CID 1187447

469876-99-1

Structural Information

Molecular Formula
C16H9ClF3NO3
SMILES
COC(=O)/C(=C/C1=CC=C(O1)C2=C(C=CC(=C2)C(F)(F)F)Cl)/C#N
InChI
InChI=1S/C16H9ClF3NO3/c1-23-15(22)9(8-21)6-11-3-5-14(24-11)12-7-10(16(18,19)20)2-4-13(12)17/h2-7H,1H3/b9-6+
InChIKey
LOFNSZJVGUGCMJ-RMKNXTFCSA-N
Compound name
methyl (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.0223 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.02958 175.8
[M+Na]+ 378.01152 187.6
[M-H]- 354.01502 178.5
[M+NH4]+ 373.05612 188.5
[M+K]+ 393.98546 181.6
[M+H-H2O]+ 338.01956 161.0
[M+HCOO]- 400.02050 186.5
[M+CH3COO]- 414.03615 218.2
[M+Na-2H]- 375.99697 175.2
[M]+ 355.02175 172.3
[M]- 355.02285 172.3
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.