CID 13244595

4,4,4-trifluorobut-2-ynoic acid

Structural Information

Molecular Formula
C4HF3O2
SMILES
C(#CC(F)(F)F)C(=O)O
InChI
InChI=1S/C4HF3O2/c5-4(6,7)2-1-3(8)9/h(H,8,9)
InChIKey
XYGSSOQVQKSCOK-UHFFFAOYSA-N
Compound name
4,4,4-trifluorobut-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

137.99286 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.00014 118.4
[M+Na]+ 160.98208 128.6
[M-H]- 136.98558 113.7
[M+NH4]+ 156.02668 137.0
[M+K]+ 176.95602 127.2
[M+H-H2O]+ 120.99012 106.6
[M+HCOO]- 182.99106 131.5
[M+CH3COO]- 197.00671 177.4
[M+Na-2H]- 158.96753 123.2
[M]+ 137.99231 108.7
[M]- 137.99341 108.7
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