CID 3056816

Pseudourea, 2-(pentylthiomethyl)-2-thio-, hydrochloride

Structural Information

Molecular Formula
C7H16N2S2
SMILES
CCCCCSCSC(=N)N
InChI
InChI=1S/C7H16N2S2/c1-2-3-4-5-10-6-11-7(8)9/h2-6H2,1H3,(H3,8,9)
InChIKey
XKZCUHUZVDDVQZ-UHFFFAOYSA-N
Compound name
pentylsulfanylmethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.07549 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.082766 140.0
[M+Na]+ 215.064708 144.9
[M-H]- 191.068214 138.9
[M+NH4]+ 210.109313 159.0
[M+K]+ 231.038648 140.5
[M+H-H2O]+ 175.072750 133.6
[M+HCOO]- 237.073691 152.0
[M+CH3COO]- 251.089341 187.1
[M+Na-2H]- 213.050156 139.3
[M]+ 192.07494142 140.0
[M]- 192.07603858 140.0
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.