CID 18548981

Lithium(1+) ion 4-(4-methylpiperazin-1-yl)but-2-ynoate

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CN1CCN(CC1)CC#CC(=O)O
InChI
InChI=1S/C9H14N2O2/c1-10-5-7-11(8-6-10)4-2-3-9(12)13/h4-8H2,1H3,(H,12,13)
InChIKey
LCACCIYZPASEJC-UHFFFAOYSA-N
Compound name
4-(4-methylpiperazin-1-yl)but-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

182.10553 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.112806 137.8
[M+Na]+ 205.094748 145.1
[M-H]- 181.098254 135.2
[M+NH4]+ 200.139353 152.2
[M+K]+ 221.068688 142.3
[M+H-H2O]+ 165.102790 124.7
[M+HCOO]- 227.103731 148.5
[M+CH3COO]- 241.119381 185.9
[M+Na-2H]- 203.080196 140.2
[M]+ 182.10498142 128.6
[M]- 182.10607858 128.6
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