CID 6448295

(e)-4-(4-trifluoromethylphenyl)-4-oxo-2-butenoic acid

Structural Information

Molecular Formula
C11H7F3O3
SMILES
C1=CC(=CC=C1C(=O)/C=C/C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H7F3O3/c12-11(13,14)8-3-1-7(2-4-8)9(15)5-6-10(16)17/h1-6H,(H,16,17)/b6-5+
InChIKey
GTEGXWRXDLLGGZ-AATRIKPKSA-N
Compound name
(E)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

244.03473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04201 146.8
[M+Na]+ 267.02395 154.8
[M-H]- 243.02745 145.3
[M+NH4]+ 262.06855 163.3
[M+K]+ 282.99789 151.4
[M+H-H2O]+ 227.03199 138.9
[M+HCOO]- 289.03293 163.7
[M+CH3COO]- 303.04858 188.2
[M+Na-2H]- 265.00940 149.4
[M]+ 244.03418 142.6
[M]- 244.03528 142.6
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

patents stripe