CID 139595204

Dtxsid601028651

Structural Information

Molecular Formula
C11H10ClN3O4
SMILES
C1=CC(=CC=C1OC(C(C(=O)O)O)N2C=NC=N2)Cl
InChI
InChI=1S/C11H10ClN3O4/c12-7-1-3-8(4-2-7)19-10(9(16)11(17)18)15-6-13-5-14-15/h1-6,9-10,16H,(H,17,18)
InChIKey
HDKZYRRCVCEYKX-UHFFFAOYSA-N
Compound name
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

283.03598 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.04326 156.0
[M+Na]+ 306.02520 163.4
[M-H]- 282.02870 156.5
[M+NH4]+ 301.06980 168.3
[M+K]+ 321.99914 159.9
[M+H-H2O]+ 266.03324 147.8
[M+HCOO]- 328.03418 168.6
[M+CH3COO]- 342.04983 191.2
[M+Na-2H]- 304.01065 157.9
[M]+ 283.03543 158.1
[M]- 283.03653 158.1
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

No patent data available for this compound.