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]+ 326.09023 169.8
[M+Na]+ 348.07217 176.2
[M-H]- 324.07567 170.3
[M+NH4]+ 343.11677 180.5
[M+K]+ 364.04611 172.7
[M+H-H2O]+ 308.08021 161.8
[M+HCOO]- 370.08115 179.8
[M+CH3COO]- 384.09680 200.3
[M+Na-2H]- 346.05762 171.2
[M]+ 325.08240 172.5
[M]- 325.08350 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.