CID 452338

126830-82-8

Structural Information

Molecular Formula
C24H30N6O2S6
SMILES
C1CCC2=C(C1)N=C(S2)NC(=O)CSC(=S)N3CCN(CC3)C(=S)SCC(=O)NC4=NC5=C(S4)CCCC5
InChI
InChI=1S/C24H30N6O2S6/c31-19(27-21-25-15-5-1-3-7-17(15)37-21)13-35-23(33)29-9-11-30(12-10-29)24(34)36-14-20(32)28-22-26-16-6-2-4-8-18(16)38-22/h1-14H2,(H,25,27,31)(H,26,28,32)
InChIKey
LPMVXVGGVJZLFN-UHFFFAOYSA-N
Compound name
bis[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl] piperazine-1,4-dicarbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.07544 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.08272 225.0
[M+Na]+ 649.06466 228.2
[M-H]- 625.06816 222.1
[M+NH4]+ 644.10926 227.0
[M+K]+ 665.03860 216.1
[M+H-H2O]+ 609.07270 224.5
[M+HCOO]- 671.07364 207.2
[M+CH3COO]- 685.08929 224.1
[M+Na-2H]- 647.05011 230.0
[M]+ 626.07489 214.4
[M]- 626.07599 214.4
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.