CID 135775323

Chembl476550

Structural Information

Molecular Formula
C11H12N4OS
SMILES
CC1=CC2=C(C=C1)NC(=C2N=NC(=S)NC)O
InChI
InChI=1S/C11H12N4OS/c1-6-3-4-8-7(5-6)9(10(16)13-8)14-15-11(17)12-2/h3-5,13,16H,1-2H3,(H,12,17)
InChIKey
CDWYHMHGPMQBOD-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.07318 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08046 152.5
[M+Na]+ 271.06240 162.3
[M-H]- 247.06590 157.0
[M+NH4]+ 266.10700 171.8
[M+K]+ 287.03634 157.8
[M+H-H2O]+ 231.07044 145.8
[M+HCOO]- 293.07138 174.5
[M+CH3COO]- 307.08703 198.5
[M+Na-2H]- 269.04785 156.9
[M]+ 248.07263 155.2
[M]- 248.07373 155.2
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.