CID 67328565

3-(3-aminophenyl)prop-2-ynoic acid hydrochloride

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC(=CC(=C1)N)C#CC(=O)O
InChI
InChI=1S/C9H7NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,10H2,(H,11,12)
InChIKey
RLQIIEYLVPXJJX-UHFFFAOYSA-N
Compound name
3-(3-aminophenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

161.04768 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 138.0
[M+Na]+ 184.036898 147.8
[M-H]- 160.040404 138.7
[M+NH4]+ 179.081503 155.3
[M+K]+ 200.010838 143.7
[M+H-H2O]+ 144.044940 126.6
[M+HCOO]- 206.045881 155.3
[M+CH3COO]- 220.061531 183.8
[M+Na-2H]- 182.022346 141.6
[M]+ 161.04713142 130.1
[M]- 161.04822858 130.1
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