CID 3991892

Chembl229364

Structural Information

Molecular Formula
C13H15N5O3S
SMILES
CCCCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C13H15N5O3S/c1-2-3-6-14-13(22)17-16-11-9-7-8(18(20)21)4-5-10(9)15-12(11)19/h4-5,7,15,19H,2-3,6H2,1H3,(H,14,22)
InChIKey
SVJAZTXMZYXTMD-UHFFFAOYSA-N
Compound name
1-butyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.08957 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09685 166.6
[M+Na]+ 344.07879 172.8
[M-H]- 320.08229 170.3
[M+NH4]+ 339.12339 181.2
[M+K]+ 360.05273 164.1
[M+H-H2O]+ 304.08683 163.3
[M+HCOO]- 366.08777 188.6
[M+CH3COO]- 380.10342 205.2
[M+Na-2H]- 342.06424 172.8
[M]+ 321.08902 167.6
[M]- 321.09012 167.6
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.