CID 138754907

1314756-15-4

Structural Information

Molecular Formula
C12H10F3NO2
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H10F3NO2/c1-11(2,6-16)8-3-7(10(17)18)4-9(5-8)12(13,14)15/h3-5H,1-2H3,(H,17,18)
InChIKey
BJQBGXOOKUFWEN-UHFFFAOYSA-N
Compound name
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

257.06638 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.073656 154.7
[M+Na]+ 280.055598 164.6
[M-H]- 256.059104 153.6
[M+NH4]+ 275.100203 169.4
[M+K]+ 296.029538 161.5
[M+H-H2O]+ 240.063640 141.1
[M+HCOO]- 302.064581 167.4
[M+CH3COO]- 316.080231 204.6
[M+Na-2H]- 278.041046 157.5
[M]+ 257.06583142 146.4
[M]- 257.06692858 146.4
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