CID 2736123

175278-06-5

Structural Information

Molecular Formula
C16H8F6O3
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C16H8F6O3/c17-15(18,19)9-5-8(6-10(7-9)16(20,21)22)13(23)11-3-1-2-4-12(11)14(24)25/h1-7H,(H,24,25)
InChIKey
UQIQATUQTRCGCT-UHFFFAOYSA-N
Compound name
2-[3,5-bis(trifluoromethyl)benzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

362.03775 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04503 173.1
[M+Na]+ 385.02697 182.3
[M-H]- 361.03047 171.4
[M+NH4]+ 380.07157 184.8
[M+K]+ 401.00091 177.2
[M+H-H2O]+ 345.03501 161.5
[M+HCOO]- 407.03595 184.6
[M+CH3COO]- 421.05160 211.3
[M+Na-2H]- 383.01242 173.4
[M]+ 362.03720 165.6
[M]- 362.03830 165.6
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