CID 129027150

Ddo-3055

Structural Information

Molecular Formula
C17H13ClN2O5
SMILES
C1=CC(=CC=C1OCC#CC2=CC(=C(N=C2)C(=O)NCC(=O)O)O)Cl
InChI
InChI=1S/C17H13ClN2O5/c18-12-3-5-13(6-4-12)25-7-1-2-11-8-14(21)16(19-9-11)17(24)20-10-15(22)23/h3-6,8-9,21H,7,10H2,(H,20,24)(H,22,23)
InChIKey
AIKDJELJHUPYNG-UHFFFAOYSA-N
Compound name
2-[[5-[3-(4-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

25
Patents

360.0513 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05858 182.0
[M+Na]+ 383.04052 191.2
[M-H]- 359.04402 182.6
[M+NH4]+ 378.08512 190.8
[M+K]+ 399.01446 184.4
[M+H-H2O]+ 343.04856 168.4
[M+HCOO]- 405.04950 191.8
[M+CH3COO]- 419.06515 213.5
[M+Na-2H]- 381.02597 182.0
[M]+ 360.05075 179.0
[M]- 360.05185 179.0
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.