CID 136169673

Chembl491404

Structural Information

Molecular Formula
C13H14N4OS
SMILES
CC1=CC2=C(C=C1)NC(=C2N=NC(=S)NCC=C)O
InChI
InChI=1S/C13H14N4OS/c1-3-6-14-13(19)17-16-11-9-7-8(2)4-5-10(9)15-12(11)18/h3-5,7,15,18H,1,6H2,2H3,(H,14,19)
InChIKey
MSIUVQIQYORJMW-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.08884 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09612 160.7
[M+Na]+ 297.07806 169.9
[M-H]- 273.08156 164.9
[M+NH4]+ 292.12266 178.8
[M+K]+ 313.05200 164.3
[M+H-H2O]+ 257.08610 153.7
[M+HCOO]- 319.08704 182.2
[M+CH3COO]- 333.10269 203.7
[M+Na-2H]- 295.06351 164.1
[M]+ 274.08829 163.4
[M]- 274.08939 163.4
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

No patent data available for this compound.