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

64
Patents

167.10587 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.11315 132.8
[M+Na]+ 190.09509 140.2
[M-H]- 166.09859 132.6
[M+NH4]+ 185.13969 148.5
[M+K]+ 206.06903 138.8
[M+H-H2O]+ 150.10313 118.9
[M+HCOO]- 212.10407 147.0
[M+CH3COO]- 226.11972 191.0
[M+Na-2H]- 188.08054 136.8
[M]+ 167.10532 124.6
[M]- 167.10642 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