CID 24208784

1-(trifluoromethyl)cyclopropane-1-carboxylic acid methyl ester

Structural Information

Molecular Formula
C6H7F3O2
SMILES
COC(=O)C1(CC1)C(F)(F)F
InChI
InChI=1S/C6H7F3O2/c1-11-4(10)5(2-3-5)6(7,8)9/h2-3H2,1H3
InChIKey
PAWUSHZXEZPDBE-UHFFFAOYSA-N
Compound name
methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

168.03981 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04709 126.8
[M+Na]+ 191.02903 137.1
[M-H]- 167.03253 128.2
[M+NH4]+ 186.07363 144.4
[M+K]+ 207.00297 136.3
[M+H-H2O]+ 151.03707 120.3
[M+HCOO]- 213.03801 145.7
[M+CH3COO]- 227.05366 179.8
[M+Na-2H]- 189.01448 133.6
[M]+ 168.03926 127.1
[M]- 168.04036 127.1
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