CID 138987507

2305253-97-6

Structural Information

Molecular Formula
C9H12ClN5
SMILES
CN1C(=C(N=C1N2CCNCC2)Cl)C#N
InChI
InChI=1S/C9H12ClN5/c1-14-7(6-11)8(10)13-9(14)15-4-2-12-3-5-15/h12H,2-5H2,1H3
InChIKey
JWDVNTOTFJSHTB-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-2-piperazin-1-ylimidazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.07812 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08540 145.2
[M+Na]+ 248.06734 154.9
[M-H]- 224.07084 143.4
[M+NH4]+ 243.11194 157.8
[M+K]+ 264.04128 149.4
[M+H-H2O]+ 208.07538 129.0
[M+HCOO]- 270.07632 153.1
[M+CH3COO]- 284.09197 154.1
[M+Na-2H]- 246.05279 146.8
[M]+ 225.07757 136.8
[M]- 225.07867 136.8
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.