CID 3042110

Piperazine, 1-((4-(methylthio)phenyl)methyl)-, monomethanesulfonate

Structural Information

Molecular Formula
C12H18N2S
SMILES
CSC1=CC=C(C=C1)CN2CCNCC2
InChI
InChI=1S/C12H18N2S/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3
InChIKey
QLOKJRIVRGCVIM-UHFFFAOYSA-N
Compound name
1-[(4-methylsulfanylphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9160
Patents

222.11906 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.12634 149.4
[M+Na]+ 245.10828 154.9
[M-H]- 221.11178 151.1
[M+NH4]+ 240.15288 164.8
[M+K]+ 261.08222 150.0
[M+H-H2O]+ 205.11632 141.5
[M+HCOO]- 267.11726 161.1
[M+CH3COO]- 281.13291 159.6
[M+Na-2H]- 243.09373 151.3
[M]+ 222.11851 145.4
[M]- 222.11961 145.4
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