CID 3004606

Nsc658806

Structural Information

Molecular Formula
C13H12N6O3S
SMILES
C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)NC=C(C(=O)N)C(=O)N
InChI
InChI=1S/C13H12N6O3S/c14-10(20)7(11(15)21)5-16-13(23)19-18-9-6-3-1-2-4-8(6)17-12(9)22/h1-5,17,22H,(H2,14,20)(H2,15,21)(H,16,23)
InChIKey
XVLYLXMZENYUNC-UHFFFAOYSA-N
Compound name
2-[[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]methylidene]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.06915 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07643 171.9
[M+Na]+ 355.05837 177.1
[M-H]- 331.06187 174.6
[M+NH4]+ 350.10297 185.1
[M+K]+ 371.03231 173.3
[M+H-H2O]+ 315.06641 163.9
[M+HCOO]- 377.06735 191.5
[M+CH3COO]- 391.08300 217.7
[M+Na-2H]- 353.04382 173.1
[M]+ 332.06860 170.1
[M]- 332.06970 170.1
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.