CID 81265

3-chloro-1h-1,2,4-triazole

Structural Information

Molecular Formula
C2H2ClN3
SMILES
C1=NNC(=N1)Cl
InChI
InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
InChIKey
QGOUKZPSCTVYLX-UHFFFAOYSA-N
Compound name
5-chloro-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

770
Patents

102.99372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.00100 113.6
[M+Na]+ 125.98294 124.1
[M-H]- 101.98644 111.9
[M+NH4]+ 121.02754 134.4
[M+K]+ 141.95688 121.4
[M+H-H2O]+ 85.990980 106.9
[M+HCOO]- 147.99192 130.9
[M+CH3COO]- 162.00757 127.7
[M+Na-2H]- 123.96839 121.9
[M]+ 102.99317 112.8
[M]- 102.99427 112.8
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