CID 50988187

1-(5-chloropentyl)-3,5-dimethyl-1h-1,2,4-triazole hydrochloride

Structural Information

Molecular Formula
C9H16ClN3
SMILES
CC1=NN(C(=N1)C)CCCCCCl
InChI
InChI=1S/C9H16ClN3/c1-8-11-9(2)13(12-8)7-5-3-4-6-10/h3-7H2,1-2H3
InChIKey
JDHGLIZZDVXYQQ-UHFFFAOYSA-N
Compound name
1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.10327 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.11055 144.8
[M+Na]+ 224.09249 154.7
[M-H]- 200.09599 144.1
[M+NH4]+ 219.13709 163.1
[M+K]+ 240.06643 150.9
[M+H-H2O]+ 184.10053 137.1
[M+HCOO]- 246.10147 161.3
[M+CH3COO]- 260.11712 185.8
[M+Na-2H]- 222.07794 148.4
[M]+ 201.10272 149.2
[M]- 201.10382 149.2
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.