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
2
Annotation Hits

3
References

21
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

literature stripe

Patent stripe

patents stripe