CID 44571486

Chembl481885

Structural Information

Molecular Formula
C20H17Cl4N3O2
SMILES
CCCCOC(=O)CN1N=C(C(=N1)C2=C(C=C(C=C2)Cl)Cl)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C20H17Cl4N3O2/c1-2-3-8-29-18(28)11-27-25-19(14-6-4-12(21)9-16(14)23)20(26-27)15-7-5-13(22)10-17(15)24/h4-7,9-10H,2-3,8,11H2,1H3
InChIKey
JHYLDWFPNBXQGK-UHFFFAOYSA-N
Compound name
butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

471.00748 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.01476 202.5
[M+Na]+ 493.99670 212.5
[M-H]- 470.00020 204.8
[M+NH4]+ 489.04130 210.0
[M+K]+ 509.97064 205.0
[M+H-H2O]+ 454.00474 192.2
[M+HCOO]- 516.00568 201.0
[M+CH3COO]- 530.02133 209.4
[M+Na-2H]- 491.98215 197.8
[M]+ 471.00693 209.0
[M]- 471.00803 209.0
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

patents stripe