CID 57925047

3-ethynyl-4-methoxyaniline

Structural Information

Molecular Formula
C9H9NO
SMILES
COC1=C(C=C(C=C1)N)C#C
InChI
InChI=1S/C9H9NO/c1-3-7-6-8(10)4-5-9(7)11-2/h1,4-6H,10H2,2H3
InChIKey
DNYQTXQFWBCZJU-UHFFFAOYSA-N
Compound name
3-ethynyl-4-methoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

147.06842 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 130.5
[M+Na]+ 170.05764 142.9
[M+NH4]+ 165.10224 135.7
[M+K]+ 186.03158 133.7
[M-H]- 146.06114 125.2
[M+Na-2H]- 168.04309 134.6
[M]+ 147.06787 129.9
[M]- 147.06897 129.9
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