CID 55265261

4-amino-3-ethynylphenol

Structural Information

Molecular Formula
C8H7NO
SMILES
C#CC1=C(C=CC(=C1)O)N
InChI
InChI=1S/C8H7NO/c1-2-6-5-7(10)3-4-8(6)9/h1,3-5,10H,9H2
InChIKey
KWAVJRAWTNPFGT-UHFFFAOYSA-N
Compound name
4-amino-3-ethynylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

133.05276 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.060036 129.1
[M+Na]+ 156.041978 140.1
[M-H]- 132.045484 130.4
[M+NH4]+ 151.086583 147.9
[M+K]+ 172.015918 136.0
[M+H-H2O]+ 116.050020 118.3
[M+HCOO]- 178.050961 147.4
[M+CH3COO]- 192.066611 181.5
[M+Na-2H]- 154.027426 134.0
[M]+ 133.05221142 121.4
[M]- 133.05330858 121.4
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

No patent data available for this compound.