CID 50896492

2126178-22-9

Structural Information

Molecular Formula
C11H16N2O2S
SMILES
CN1CCN(CC1)CC2=CC=C(S2)C(=O)O
InChI
InChI=1S/C11H16N2O2S/c1-12-4-6-13(7-5-12)8-9-2-3-10(16-9)11(14)15/h2-3H,4-8H2,1H3,(H,14,15)
InChIKey
QMVJQDGBMAWREF-UHFFFAOYSA-N
Compound name
5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.09325 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10053 154.0
[M+Na]+ 263.08247 160.5
[M-H]- 239.08597 156.5
[M+NH4]+ 258.12707 170.5
[M+K]+ 279.05641 157.3
[M+H-H2O]+ 223.09051 146.9
[M+HCOO]- 285.09145 166.4
[M+CH3COO]- 299.10710 186.9
[M+Na-2H]- 261.06792 152.1
[M]+ 240.09270 152.5
[M]- 240.09380 152.5
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.