CID 165363160

Dtxsid101024785

Structural Information

Molecular Formula
C15H16ClN3O3
SMILES
CC(C=CC(=O)O)C(CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C15H16ClN3O3/c1-11(2-7-14(20)21)15(22,8-19-10-17-9-18-19)12-3-5-13(16)6-4-12/h2-7,9-11,22H,8H2,1H3,(H,20,21)
InChIKey
SPTLZHZTAFMVDD-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-5-hydroxy-4-methyl-6-(1,2,4-triazol-1-yl)hex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

321.088 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09528 172.8
[M+Na]+ 344.07722 179.6
[M-H]- 320.08072 172.9
[M+NH4]+ 339.12182 183.8
[M+K]+ 360.05116 174.0
[M+H-H2O]+ 304.08526 164.5
[M+HCOO]- 366.08620 183.3
[M+CH3COO]- 380.10185 198.7
[M+Na-2H]- 342.06267 174.4
[M]+ 321.08745 174.1
[M]- 321.08855 174.1
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.