CID 776106

300559-50-6

Structural Information

Molecular Formula
C15H8F3NO3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C15H8F3NO3/c16-15(17,18)11-3-1-2-9(6-11)13-5-4-12(22-13)7-10(8-19)14(20)21/h1-7H,(H,20,21)/b10-7+
InChIKey
NHYUFYMBMLDYOH-JXMROGBWSA-N
Compound name
(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

307.04562 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.05290 167.5
[M+Na]+ 330.03484 177.5
[M-H]- 306.03834 168.8
[M+NH4]+ 325.07944 180.1
[M+K]+ 346.00878 172.8
[M+H-H2O]+ 290.04288 152.1
[M+HCOO]- 352.04382 181.1
[M+CH3COO]- 366.05947 209.6
[M+Na-2H]- 328.02029 167.8
[M]+ 307.04507 159.6
[M]- 307.04617 159.6
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

No patent data available for this compound.