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

7
Patents

161.04768 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 138.0
[M+Na]+ 184.03690 147.8
[M-H]- 160.04040 138.7
[M+NH4]+ 179.08150 155.3
[M+K]+ 200.01084 143.7
[M+H-H2O]+ 144.04494 126.6
[M+HCOO]- 206.04588 155.3
[M+CH3COO]- 220.06153 183.8
[M+Na-2H]- 182.02235 141.6
[M]+ 161.04713 130.1
[M]- 161.04823 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