CID 9990016

2-[4-(trifluoromethyl)phenyl]oxirane

Structural Information

Molecular Formula
C9H7F3O
SMILES
C1C(O1)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C9H7F3O/c10-9(11,12)7-3-1-6(2-4-7)8-5-13-8/h1-4,8H,5H2
InChIKey
KGAKWTQCQUVXEF-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)phenyl]oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

188.0449 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.052176 128.4
[M+Na]+ 211.034118 139.2
[M-H]- 187.037624 133.4
[M+NH4]+ 206.078723 142.3
[M+K]+ 227.008058 137.4
[M+H-H2O]+ 171.042160 119.6
[M+HCOO]- 233.043101 148.2
[M+CH3COO]- 247.058751 184.2
[M+Na-2H]- 209.019566 136.6
[M]+ 188.04435142 128.0
[M]- 188.04544858 128.0
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