CID 165452024

2-[(2-ethynylphenyl)amino]acetic acid

Structural Information

Molecular Formula
C10H9NO2
SMILES
C#CC1=CC=CC=C1NCC(=O)O
InChI
InChI=1S/C10H9NO2/c1-2-8-5-3-4-6-9(8)11-7-10(12)13/h1,3-6,11H,7H2,(H,12,13)
InChIKey
IDMBGZQEHXDYGT-UHFFFAOYSA-N
Compound name
2-(2-ethynylanilino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.06332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 140.3
[M+Na]+ 198.05254 149.5
[M-H]- 174.05604 141.2
[M+NH4]+ 193.09714 157.2
[M+K]+ 214.02648 145.5
[M+H-H2O]+ 158.06058 128.6
[M+HCOO]- 220.06152 157.8
[M+CH3COO]- 234.07717 188.3
[M+Na-2H]- 196.03799 144.5
[M]+ 175.06277 133.7
[M]- 175.06387 133.7
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

No patent data available for this compound.