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]+ 322.095276 172.8
[M+Na]+ 344.077218 179.6
[M-H]- 320.080724 172.9
[M+NH4]+ 339.121823 183.8
[M+K]+ 360.051158 174.0
[M+H-H2O]+ 304.085260 164.5
[M+HCOO]- 366.086201 183.3
[M+CH3COO]- 380.101851 198.7
[M+Na-2H]- 342.062666 174.4
[M]+ 321.08745142 174.1
[M]- 321.08854858 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.