CID 3990281

Chembl229140

Structural Information

Molecular Formula
C15H17N5O3S
SMILES
C1CCC(CC1)NC(=S)N=NC2=C(NC3=C2C=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C15H17N5O3S/c21-14-13(11-8-10(20(22)23)6-7-12(11)17-14)18-19-15(24)16-9-4-2-1-3-5-9/h6-9,17,21H,1-5H2,(H,16,24)
InChIKey
WIWDQKQKCKQMLU-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

347.10522 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11250 170.5
[M+Na]+ 370.09444 174.0
[M-H]- 346.09794 176.2
[M+NH4]+ 365.13904 183.3
[M+K]+ 386.06838 165.1
[M+H-H2O]+ 330.10248 166.6
[M+HCOO]- 392.10342 189.2
[M+CH3COO]- 406.11907 208.4
[M+Na-2H]- 368.07989 176.0
[M]+ 347.10467 166.0
[M]- 347.10577 166.0
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.