CID 1640883

1-acetyl-1h-indole-2,3-dione 3-(n-allylthiosemicarbazone)

Structural Information

Molecular Formula
C14H14N4O2S
SMILES
CC(=O)N1C2=CC=CC=C2C(=C1O)N=NC(=S)NCC=C
InChI
InChI=1S/C14H14N4O2S/c1-3-8-15-14(21)17-16-12-10-6-4-5-7-11(10)18(9(2)19)13(12)20/h3-7,20H,1,8H2,2H3,(H,15,21)
InChIKey
MYVHWUICIRUGNE-UHFFFAOYSA-N
Compound name
1-(1-acetyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.08374 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.091016 168.9
[M+Na]+ 325.072958 177.7
[M-H]- 301.076464 174.4
[M+NH4]+ 320.117563 186.3
[M+K]+ 341.046898 173.3
[M+H-H2O]+ 285.081000 161.4
[M+HCOO]- 347.081941 190.8
[M+CH3COO]- 361.097591 210.7
[M+Na-2H]- 323.058406 171.2
[M]+ 302.08319142 173.7
[M]- 302.08428858 173.7
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.