CID 2345031

3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C8H13N3O
SMILES
CN1CCN(CC1)C(=O)CC#N
InChI
InChI=1S/C8H13N3O/c1-10-4-6-11(7-5-10)8(12)2-3-9/h2,4-7H2,1H3
InChIKey
DJWSZBRFBMIGIW-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

167.10587 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.113146 132.8
[M+Na]+ 190.095088 140.2
[M-H]- 166.098594 132.6
[M+NH4]+ 185.139693 148.5
[M+K]+ 206.069028 138.8
[M+H-H2O]+ 150.103130 118.9
[M+HCOO]- 212.104071 147.0
[M+CH3COO]- 226.119721 191.0
[M+Na-2H]- 188.080536 136.8
[M]+ 167.10532142 124.6
[M]- 167.10641858 124.6
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

patents stripe