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]+ 158.04796 131.4
[M+Na]+ 180.02990 141.9
[M-H]- 156.03340 131.8
[M+NH4]+ 175.07450 153.7
[M+K]+ 196.00384 138.9
[M+H-H2O]+ 140.03794 124.0
[M+HCOO]- 202.03888 148.1
[M+CH3COO]- 216.05453 145.0
[M+Na-2H]- 178.01535 136.2
[M]+ 157.04013 132.5
[M]- 157.04123 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.