CID 2113086

4-methylpiperazine-1-carbothioamide

Structural Information

Molecular Formula
C6H13N3S
SMILES
CN1CCN(CC1)C(=S)N
InChI
InChI=1S/C6H13N3S/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3,(H2,7,10)
InChIKey
QFACSDPLAUCZBD-UHFFFAOYSA-N
Compound name
4-methylpiperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
Patents

159.08302 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.09030 134.1
[M+Na]+ 182.07224 140.2
[M-H]- 158.07574 134.1
[M+NH4]+ 177.11684 152.4
[M+K]+ 198.04618 138.0
[M+H-H2O]+ 142.08028 127.4
[M+HCOO]- 204.08122 147.0
[M+CH3COO]- 218.09687 177.1
[M+Na-2H]- 180.05769 135.0
[M]+ 159.08247 129.1
[M]- 159.08357 129.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe