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

3890
Patents

117.057846 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.06512 124.8
[M+Na]+ 140.04706 137.5
[M+NH4]+ 135.09167 130.7
[M+K]+ 156.02100 127.9
[M-H]- 116.05057 120.0
[M+Na-2H]- 138.03251 129.7
[M]+ 117.05730 124.5
[M]- 117.05839 124.5
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