CID 50998789

2-ethynyl-4-(trifluoromethoxy)aniline

Structural Information

Molecular Formula
C9H6F3NO
SMILES
C#CC1=C(C=CC(=C1)OC(F)(F)F)N
InChI
InChI=1S/C9H6F3NO/c1-2-6-5-7(3-4-8(6)13)14-9(10,11)12/h1,3-5H,13H2
InChIKey
OCUZSDJPHQPVJK-UHFFFAOYSA-N
Compound name
2-ethynyl-4-(trifluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

201.04015 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.047426 137.8
[M+Na]+ 224.029368 148.8
[M-H]- 200.032874 136.3
[M+NH4]+ 219.073973 154.5
[M+K]+ 240.003308 144.9
[M+H-H2O]+ 184.037410 124.2
[M+HCOO]- 246.038351 152.8
[M+CH3COO]- 260.054001 193.7
[M+Na-2H]- 222.014816 141.6
[M]+ 201.03960142 128.2
[M]- 201.04069858 128.2
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