CID 98635

3,5-dichloro-1h-1,2,4-triazole

Structural Information

Molecular Formula
C2HCl2N3
SMILES
C1(=NC(=NN1)Cl)Cl
InChI
InChI=1S/C2HCl2N3/c3-1-5-2(4)7-6-1/h(H,5,6,7)
InChIKey
JNTFFNKMQMJJQZ-UHFFFAOYSA-N
Compound name
3,5-dichloro-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

108
Patents

136.95476 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.96204 119.4
[M+Na]+ 159.94398 130.9
[M-H]- 135.94748 117.2
[M+NH4]+ 154.98858 139.3
[M+K]+ 175.91792 126.7
[M+H-H2O]+ 119.95202 113.2
[M+HCOO]- 181.95296 131.3
[M+CH3COO]- 195.96861 132.8
[M+Na-2H]- 157.92943 126.0
[M]+ 136.95421 119.4
[M]- 136.95531 119.4
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