CID 469976

2,3-dimethyl-1-[2-[[(z)-n-methyl-c-methylsulfanyl-carbonimidoyl]-sec-butyl-amino]ethyl]-1-sec-butyl-isothiourea

Structural Information

Molecular Formula
C16H34N4S2
SMILES
CCC(C)N(CCN(C(C)CC)C(=NC)SC)C(=NC)SC
InChI
InChI=1S/C16H34N4S2/c1-9-13(3)19(15(17-5)21-7)11-12-20(14(4)10-2)16(18-6)22-8/h13-14H,9-12H2,1-8H3
InChIKey
WCTAUITUKFPSFA-UHFFFAOYSA-N
Compound name
methyl N-butan-2-yl-N-[2-[butan-2-yl-(N-methyl-C-methylsulfanylcarbonimidoyl)amino]ethyl]-N'-methylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.2225 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22978 189.5
[M+Na]+ 369.21172 189.6
[M-H]- 345.21522 193.0
[M+NH4]+ 364.25632 204.5
[M+K]+ 385.18566 188.8
[M+H-H2O]+ 329.21976 179.8
[M+HCOO]- 391.22070 201.6
[M+CH3COO]- 405.23635 233.8
[M+Na-2H]- 367.19717 183.5
[M]+ 346.22195 195.5
[M]- 346.22305 195.5
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.