CID 5072027

Ethyl {[4-({[(ethoxycarbonyl)amino]carbothioyl}amino)-1-piperazinyl]amino}carbothioylcarbamate

Structural Information

Molecular Formula
C12H22N6O4S2
SMILES
CCOC(=O)NC(=S)NN1CCN(CC1)NC(=S)NC(=O)OCC
InChI
InChI=1S/C12H22N6O4S2/c1-3-21-11(19)13-9(23)15-17-5-7-18(8-6-17)16-10(24)14-12(20)22-4-2/h3-8H2,1-2H3,(H2,13,15,19,23)(H2,14,16,20,24)
InChIKey
XIXBXAFKQCPZPV-UHFFFAOYSA-N
Compound name
ethyl N-[[4-(ethoxycarbonylcarbamothioylamino)piperazin-1-yl]carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1144 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12168 181.5
[M+Na]+ 401.10362 181.3
[M-H]- 377.10712 179.9
[M+NH4]+ 396.14822 189.4
[M+K]+ 417.07756 177.9
[M+H-H2O]+ 361.11166 172.6
[M+HCOO]- 423.11260 188.3
[M+CH3COO]- 437.12825 220.0
[M+Na-2H]- 399.08907 180.1
[M]+ 378.11385 179.1
[M]- 378.11495 179.1
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.