CID 43166841

5-(3,4-dichlorophenyl)-3-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H7Cl2N3
SMILES
CC1=NC(=NN1)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C9H7Cl2N3/c1-5-12-9(14-13-5)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H,12,13,14)
InChIKey
ZHVSVBLFNHSAST-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

227.00171 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.00899 144.8
[M+Na]+ 249.99093 156.7
[M-H]- 225.99443 146.0
[M+NH4]+ 245.03553 161.5
[M+K]+ 265.96487 150.0
[M+H-H2O]+ 209.99897 137.1
[M+HCOO]- 271.99991 155.9
[M+CH3COO]- 286.01556 157.1
[M+Na-2H]- 247.97638 148.6
[M]+ 227.00116 146.3
[M]- 227.00226 146.3
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