CID 116352

Pseudourea, 2,2'-pentamethylenedithiobis(1-acetyl-, dihydrochloride

Structural Information

Molecular Formula
C11H20N4O2S2
SMILES
CC(=O)N=C(N)SCCCCCSC(=NC(=O)C)N
InChI
InChI=1S/C11H20N4O2S2/c1-8(16)14-10(12)18-6-4-3-5-7-19-11(13)15-9(2)17/h3-7H2,1-2H3,(H2,12,14,16)(H2,13,15,17)
InChIKey
ZMHCSMILIKKCBB-UHFFFAOYSA-N
Compound name
5-(N'-acetylcarbamimidoyl)sulfanylpentyl N'-acetylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.10278 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.11006 171.3
[M+Na]+ 327.09200 173.2
[M-H]- 303.09550 171.4
[M+NH4]+ 322.13660 185.6
[M+K]+ 343.06594 169.7
[M+H-H2O]+ 287.10004 162.4
[M+HCOO]- 349.10098 183.7
[M+CH3COO]- 363.11663 213.9
[M+Na-2H]- 325.07745 167.1
[M]+ 304.10223 172.0
[M]- 304.10333 172.0
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.