CID 139596069

Dtxsid901028650

Structural Information

Molecular Formula
C14H16ClN3O4
SMILES
CC(C)(C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O)C(=O)O
InChI
InChI=1S/C14H16ClN3O4/c1-14(2,13(20)21)11(19)12(18-8-16-7-17-18)22-10-5-3-9(15)4-6-10/h3-8,11-12,19H,1-2H3,(H,20,21)
InChIKey
MKMUHAIFFSUCLG-UHFFFAOYSA-N
Compound name
4-(4-chlorophenoxy)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

325.08295 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.090226 169.8
[M+Na]+ 348.072168 176.2
[M-H]- 324.075674 170.3
[M+NH4]+ 343.116773 180.5
[M+K]+ 364.046108 172.7
[M+H-H2O]+ 308.080210 161.8
[M+HCOO]- 370.081151 179.8
[M+CH3COO]- 384.096801 200.3
[M+Na-2H]- 346.057616 171.2
[M]+ 325.08240142 172.5
[M]- 325.08349858 172.5
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.