CID 300471

Elesclomol

Structural Information

Molecular Formula
C19H20N4O2S2
SMILES
CN(C(=S)C1=CC=CC=C1)NC(=O)CC(=O)NN(C)C(=S)C2=CC=CC=C2
InChI
InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)
InChIKey
BKJIXTWSNXCKJH-UHFFFAOYSA-N
Compound name
1-N',3-N'-bis(benzenecarbonothioyl)-1-N',3-N'-dimethylpropanedihydrazide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

83
References

2353
Patents

400.10278 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11006 194.9
[M+Na]+ 423.09200 195.9
[M-H]- 399.09550 202.0
[M+NH4]+ 418.13660 205.3
[M+K]+ 439.06594 191.8
[M+H-H2O]+ 383.10004 185.0
[M+HCOO]- 445.10098 207.8
[M+CH3COO]- 459.11663 231.5
[M+Na-2H]- 421.07745 193.9
[M]+ 400.10223 195.3
[M]- 400.10333 195.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe