CID 9578845

Nsc630992

Structural Information

Molecular Formula
C20H21N5O3S3
SMILES
CSC(=S)N/N=C/C(=N/NC(=S)NC(CC1=CC=C(C=C1)O)C(=O)O)/C2=CC=CC=C2
InChI
InChI=1S/C20H21N5O3S3/c1-31-20(30)25-21-12-17(14-5-3-2-4-6-14)23-24-19(29)22-16(18(27)28)11-13-7-9-15(26)10-8-13/h2-10,12,16,26H,11H2,1H3,(H,25,30)(H,27,28)(H2,22,24,29)/b21-12+,23-17-
InChIKey
JABZGCUTXIIDBR-RZBINJTMSA-N
Compound name
3-(4-hydroxyphenyl)-2-[[(E)-[(2E)-2-(methylsulfanylcarbothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.08066 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.08794 204.5
[M+Na]+ 498.06988 203.6
[M-H]- 474.07338 206.6
[M+NH4]+ 493.11448 209.6
[M+K]+ 514.04382 194.8
[M+H-H2O]+ 458.07792 194.4
[M+HCOO]- 520.07886 209.9
[M+CH3COO]- 534.09451 240.8
[M+Na-2H]- 496.05533 205.5
[M]+ 475.08011 201.4
[M]- 475.08121 201.4
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.