CID 104682

3-ethynylaniline

Structural Information

Molecular Formula
C8H7N
SMILES
C#CC1=CC(=CC=C1)N
InChI
InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
InChIKey
NNKQLUVBPJEUOR-UHFFFAOYSA-N
Compound name
3-ethynylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

4979
Patents

117.057846 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.065122 125.3
[M+Na]+ 140.047064 135.9
[M-H]- 116.050570 127.5
[M+NH4]+ 135.091669 145.1
[M+K]+ 156.021004 132.0
[M+H-H2O]+ 100.055106 114.3
[M+HCOO]- 162.056047 144.7
[M+CH3COO]- 176.071697 181.0
[M+Na-2H]- 138.032512 131.5
[M]+ 117.05729742 117.7
[M]- 117.05839458 117.7
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