CID 124103000

2053503-53-8

Structural Information

Molecular Formula
C11H8F6O3
SMILES
COC(C1=CC=C(C=C1)C(=O)O)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C11H8F6O3/c1-20-9(10(12,13)14,11(15,16)17)7-4-2-6(3-5-7)8(18)19/h2-5H,1H3,(H,18,19)
InChIKey
LWZYYBWRXNBOGH-UHFFFAOYSA-N
Compound name
4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

302.03775 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04503 157.3
[M+Na]+ 325.02697 165.9
[M-H]- 301.03047 152.3
[M+NH4]+ 320.07157 171.5
[M+K]+ 341.00091 163.0
[M+H-H2O]+ 285.03501 147.4
[M+HCOO]- 347.03595 168.3
[M+CH3COO]- 361.05160 198.8
[M+Na-2H]- 323.01242 161.2
[M]+ 302.03720 150.0
[M]- 302.03830 150.0
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