CID 135612387

Chembl503510

Structural Information

Molecular Formula
C14H18N4OS
SMILES
CCCCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)C)O
InChI
InChI=1S/C14H18N4OS/c1-3-4-7-15-14(20)18-17-12-10-8-9(2)5-6-11(10)16-13(12)19/h5-6,8,16,19H,3-4,7H2,1-2H3,(H,15,20)
InChIKey
NVSJUJVCHHATJK-UHFFFAOYSA-N
Compound name
1-butyl-3-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.12012 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12740 165.6
[M+Na]+ 313.10934 174.0
[M-H]- 289.11284 169.5
[M+NH4]+ 308.15394 183.1
[M+K]+ 329.08328 168.8
[M+H-H2O]+ 273.11738 158.3
[M+HCOO]- 335.11832 186.6
[M+CH3COO]- 349.13397 207.5
[M+Na-2H]- 311.09479 168.6
[M]+ 290.11957 169.3
[M]- 290.12067 169.3
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.