CID 12040602

Methyl 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate

Structural Information

Molecular Formula
C11H7F7O2
SMILES
COC(=O)C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C11H7F7O2/c1-20-8(19)6-2-4-7(5-3-6)9(12,10(13,14)15)11(16,17)18/h2-5H,1H3
InChIKey
UHKOUSSBPLTBCB-UHFFFAOYSA-N
Compound name
methyl 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

304.03342 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04070 157.4
[M+Na]+ 327.02264 166.7
[M-H]- 303.02614 152.5
[M+NH4]+ 322.06724 172.2
[M+K]+ 342.99658 163.6
[M+H-H2O]+ 287.03068 146.5
[M+HCOO]- 349.03162 168.6
[M+CH3COO]- 363.04727 201.6
[M+Na-2H]- 325.00809 160.9
[M]+ 304.03287 149.1
[M]- 304.03397 149.1
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