CID 130534921

3-ethynyl-4-(trifluoromethoxy)aniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.04015 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.04743 137.8
[M+Na]+ 224.02937 148.8
[M-H]- 200.03287 136.3
[M+NH4]+ 219.07397 154.5
[M+K]+ 240.00331 144.9
[M+H-H2O]+ 184.03741 124.2
[M+HCOO]- 246.03835 152.8
[M+CH3COO]- 260.05400 193.7
[M+Na-2H]- 222.01482 141.6
[M]+ 201.03960 128.2
[M]- 201.04070 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

No patent data available for this compound.