CID 136169691

Chembl451540

Structural Information

Molecular Formula
C12H14N4OS
SMILES
CC1=CC2=C(C=C1)N(C(=C2N=NC(=S)NC)O)C
InChI
InChI=1S/C12H14N4OS/c1-7-4-5-9-8(6-7)10(11(17)16(9)3)14-15-12(18)13-2/h4-6,17H,1-3H3,(H,13,18)
InChIKey
HCMOOTZHLHWZPJ-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-1,5-dimethylindol-3-yl)imino-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.08884 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09612 157.6
[M+Na]+ 285.07806 168.2
[M-H]- 261.08156 163.7
[M+NH4]+ 280.12266 177.3
[M+K]+ 301.05200 164.3
[M+H-H2O]+ 245.08610 150.7
[M+HCOO]- 307.08704 180.7
[M+CH3COO]- 321.10269 205.1
[M+Na-2H]- 283.06351 161.1
[M]+ 262.08829 162.9
[M]- 262.08939 162.9
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.