CID 91997817

Dtxsid701115665

Structural Information

Molecular Formula
C18H29N3O3S4
SMILES
CCN(CC)C(=S)SC(C)N=C(N(C)C1=CC=CC=C1)SCCCS(=O)(=O)O
InChI
InChI=1S/C18H29N3O3S4/c1-5-21(6-2)18(25)27-15(3)19-17(26-13-10-14-28(22,23)24)20(4)16-11-8-7-9-12-16/h7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,22,23,24)
InChIKey
MAYOOAMQJCBBCL-UHFFFAOYSA-N
Compound name
3-[N'-[1-(diethylcarbamothioylsulfanyl)ethyl]-N-methyl-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.10916 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.11644 208.5
[M+Na]+ 486.09838 207.9
[M-H]- 462.10188 208.7
[M+NH4]+ 481.14298 215.7
[M+K]+ 502.07232 199.4
[M+H-H2O]+ 446.10642 198.5
[M+HCOO]- 508.10736 205.8
[M+CH3COO]- 522.12301 237.5
[M+Na-2H]- 484.08383 207.7
[M]+ 463.10861 209.0
[M]- 463.10971 209.0
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.