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]+ 176.070596 140.3
[M+Na]+ 198.052538 149.5
[M-H]- 174.056044 141.2
[M+NH4]+ 193.097143 157.2
[M+K]+ 214.026478 145.5
[M+H-H2O]+ 158.060580 128.6
[M+HCOO]- 220.061521 157.8
[M+CH3COO]- 234.077171 188.3
[M+Na-2H]- 196.037986 144.5
[M]+ 175.06277142 133.7
[M]- 175.06386858 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.