CID 21269153

Benzoic acid, 5-fluoro-2-methyl-, ethyl ester

Structural Information

Molecular Formula
C10H11FO2
SMILES
CCOC(=O)C1=C(C=CC(=C1)F)C
InChI
InChI=1S/C10H11FO2/c1-3-13-10(12)9-6-8(11)5-4-7(9)2/h4-6H,3H2,1-2H3
InChIKey
YHLOQCFVXBQZIK-UHFFFAOYSA-N
Compound name
ethyl 5-fluoro-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

182.07431 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.08159 135.2
[M+Na]+ 205.06353 144.2
[M-H]- 181.06703 138.1
[M+NH4]+ 200.10813 155.7
[M+K]+ 221.03747 142.7
[M+H-H2O]+ 165.07157 128.9
[M+HCOO]- 227.07251 158.1
[M+CH3COO]- 241.08816 182.7
[M+Na-2H]- 203.04898 139.8
[M]+ 182.07376 136.6
[M]- 182.07486 136.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe