CID 142588676

2323565-15-5

Structural Information

Molecular Formula
C18H15Cl2N3O4
SMILES
COC(=O)C(CN1C=NC=N1)(C2=C(C=C(C=C2)OC3=CC=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C18H15Cl2N3O4/c1-26-17(24)18(25,9-23-11-21-10-22-23)15-7-6-14(8-16(15)20)27-13-4-2-12(19)3-5-13/h2-8,10-11,25H,9H2,1H3
InChIKey
JABCRSAQEYNUAS-UHFFFAOYSA-N
Compound name
methyl 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

307
Patents

407.04398 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.05126 188.7
[M+Na]+ 430.03320 197.5
[M-H]- 406.03670 193.3
[M+NH4]+ 425.07780 197.4
[M+K]+ 446.00714 191.6
[M+H-H2O]+ 390.04124 178.9
[M+HCOO]- 452.04218 196.7
[M+CH3COO]- 466.05783 214.6
[M+Na-2H]- 428.01865 190.6
[M]+ 407.04343 195.0
[M]- 407.04453 195.0
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

patents stripe