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]+ 193.08277 140.0
[M+Na]+ 215.06471 144.9
[M-H]- 191.06821 138.9
[M+NH4]+ 210.10931 159.0
[M+K]+ 231.03865 140.5
[M+H-H2O]+ 175.07275 133.6
[M+HCOO]- 237.07369 152.0
[M+CH3COO]- 251.08934 187.1
[M+Na-2H]- 213.05016 139.3
[M]+ 192.07494 140.0
[M]- 192.07604 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.