CID 139594122

Rpa 401527

Structural Information

Molecular Formula
C13H9Cl2N3O2
SMILES
C1=CC(=C(C=C1Cl)Cl)C2(C=CC(=O)O2)CN3C=NC=N3
InChI
InChI=1S/C13H9Cl2N3O2/c14-9-1-2-10(11(15)5-9)13(4-3-12(19)20-13)6-18-8-16-7-17-18/h1-5,7-8H,6H2
InChIKey
ABTUGWJJELVAJE-UHFFFAOYSA-N
Compound name
5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)furan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

309.00717 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.01445 164.5
[M+Na]+ 331.99639 176.2
[M-H]- 307.99989 171.0
[M+NH4]+ 327.04099 180.3
[M+K]+ 347.97033 171.2
[M+H-H2O]+ 292.00443 155.7
[M+HCOO]- 354.00537 176.2
[M+CH3COO]- 368.02102 176.6
[M+Na-2H]- 329.98184 166.5
[M]+ 309.00662 169.1
[M]- 309.00772 169.1
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.