CID 506101

3,5-bis(ethynylamino)benzoic acid

Structural Information

Molecular Formula
C11H8N2O2
SMILES
C#CNC1=CC(=CC(=C1)C(=O)O)NC#C
InChI
InChI=1S/C11H8N2O2/c1-3-12-9-5-8(11(14)15)6-10(7-9)13-4-2/h1-2,5-7,12-13H,(H,14,15)
InChIKey
ANYXFKKJEZOWTP-UHFFFAOYSA-N
Compound name
3,5-bis(ethynylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

200.05858 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06586 160.5
[M+Na]+ 223.04780 169.8
[M-H]- 199.05130 161.6
[M+NH4]+ 218.09240 171.8
[M+K]+ 239.02174 165.3
[M+H-H2O]+ 183.05584 146.2
[M+HCOO]- 245.05678 170.3
[M+CH3COO]- 259.07243 212.4
[M+Na-2H]- 221.03325 160.7
[M]+ 200.05803 150.4
[M]- 200.05913 150.4
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.