CID 136169693

Chembl449513

Structural Information

Molecular Formula
C14H16N4OS
SMILES
CC1=CC2=C(C=C1)N(C(=C2N=NC(=S)NCC=C)O)C
InChI
InChI=1S/C14H16N4OS/c1-4-7-15-14(20)17-16-12-10-8-9(2)5-6-11(10)18(3)13(12)19/h4-6,8,19H,1,7H2,2-3H3,(H,15,20)
InChIKey
MCNRBFFVYQVUFL-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-1,5-dimethylindol-3-yl)imino-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.1045 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11178 165.8
[M+Na]+ 311.09372 175.8
[M-H]- 287.09722 171.5
[M+NH4]+ 306.13832 184.3
[M+K]+ 327.06766 170.8
[M+H-H2O]+ 271.10176 158.6
[M+HCOO]- 333.10270 188.4
[M+CH3COO]- 347.11835 210.3
[M+Na-2H]- 309.07917 168.3
[M]+ 288.10395 171.0
[M]- 288.10505 171.0
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.