CID 89580571

Tert-butyl 4-fluoro-2-methylbenzoate

Structural Information

Molecular Formula
C12H15FO2
SMILES
CC1=C(C=CC(=C1)F)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H15FO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h5-7H,1-4H3
InChIKey
ISDIZGDKSIREQW-UHFFFAOYSA-N
Compound name
tert-butyl 4-fluoro-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

210.1056 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.11288 144.1
[M+Na]+ 233.09482 152.8
[M-H]- 209.09832 147.1
[M+NH4]+ 228.13942 163.7
[M+K]+ 249.06876 151.2
[M+H-H2O]+ 193.10286 138.1
[M+HCOO]- 255.10380 164.8
[M+CH3COO]- 269.11945 188.4
[M+Na-2H]- 231.08027 148.4
[M]+ 210.10505 145.7
[M]- 210.10615 145.7
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