CID 66489685

1820685-05-9

Structural Information

Molecular Formula
C6H8ClN3
SMILES
C1CC2=NN=C(N2C1)CCl
InChI
InChI=1S/C6H8ClN3/c7-4-6-9-8-5-2-1-3-10(5)6/h1-4H2
InChIKey
WPGATYIEUKVZLC-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.04068 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.047956 131.4
[M+Na]+ 180.029898 141.9
[M-H]- 156.033404 131.8
[M+NH4]+ 175.074503 153.7
[M+K]+ 196.003838 138.9
[M+H-H2O]+ 140.037940 124.0
[M+HCOO]- 202.038881 148.1
[M+CH3COO]- 216.054531 145.0
[M+Na-2H]- 178.015346 136.2
[M]+ 157.04013142 132.5
[M]- 157.04122858 132.5
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

No patent data available for this compound.