CID 5374941

Trans-3,5-difluorocinnamic acid

Structural Information

Molecular Formula
C9H6F2O2
SMILES
C1=C(C=C(C=C1F)F)/C=C/C(=O)O
InChI
InChI=1S/C9H6F2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)/b2-1+
InChIKey
MBAWRXICVNIUGY-OWOJBTEDSA-N
Compound name
(E)-3-(3,5-difluorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

380
Patents

184.03358 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04086 132.6
[M+Na]+ 207.02280 141.9
[M-H]- 183.02630 132.9
[M+NH4]+ 202.06740 152.1
[M+K]+ 222.99674 138.6
[M+H-H2O]+ 167.03084 125.8
[M+HCOO]- 229.03178 153.4
[M+CH3COO]- 243.04743 178.9
[M+Na-2H]- 205.00825 136.6
[M]+ 184.03303 129.9
[M]- 184.03413 129.9
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