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

21
Patents

257.06638 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07366 154.7
[M+Na]+ 280.05560 164.6
[M-H]- 256.05910 153.6
[M+NH4]+ 275.10020 169.4
[M+K]+ 296.02954 161.5
[M+H-H2O]+ 240.06364 141.1
[M+HCOO]- 302.06458 167.4
[M+CH3COO]- 316.08023 204.6
[M+Na-2H]- 278.04105 157.5
[M]+ 257.06583 146.4
[M]- 257.06693 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