CID 138985776

1211587-48-2

Structural Information

Molecular Formula
C10H7F3O
SMILES
COC1=C(C=C(C=C1)C(F)(F)F)C#C
InChI
InChI=1S/C10H7F3O/c1-3-7-6-8(10(11,12)13)4-5-9(7)14-2/h1,4-6H,2H3
InChIKey
HTHAKUXTQPWHGV-UHFFFAOYSA-N
Compound name
2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.0449 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05218 135.6
[M+Na]+ 223.03412 147.2
[M-H]- 199.03762 134.7
[M+NH4]+ 218.07872 153.0
[M+K]+ 239.00806 143.2
[M+H-H2O]+ 183.04216 122.3
[M+HCOO]- 245.04310 150.1
[M+CH3COO]- 259.05875 192.7
[M+Na-2H]- 221.01957 140.0
[M]+ 200.04435 128.0
[M]- 200.04545 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.