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

70
Patents

182.10553 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.11281 137.8
[M+Na]+ 205.09475 145.1
[M-H]- 181.09825 135.2
[M+NH4]+ 200.13935 152.2
[M+K]+ 221.06869 142.3
[M+H-H2O]+ 165.10279 124.7
[M+HCOO]- 227.10373 148.5
[M+CH3COO]- 241.11938 185.9
[M+Na-2H]- 203.08020 140.2
[M]+ 182.10498 128.6
[M]- 182.10608 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