CID 135450831

Chembl228787

Structural Information

Molecular Formula
C18H24N6O4S
SMILES
CCCCNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)[N+](=O)[O-])CN3CCOCC3)O
InChI
InChI=1S/C18H24N6O4S/c1-2-3-6-19-18(29)21-20-16-14-11-13(24(26)27)4-5-15(14)23(17(16)25)12-22-7-9-28-10-8-22/h4-5,11,25H,2-3,6-10,12H2,1H3,(H,19,29)
InChIKey
VDTYNPNGJYRRFZ-UHFFFAOYSA-N
Compound name
1-butyl-3-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-nitroindol-3-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.158 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16528 194.3
[M+Na]+ 443.14722 197.5
[M-H]- 419.15072 200.6
[M+NH4]+ 438.19182 202.4
[M+K]+ 459.12116 190.0
[M+H-H2O]+ 403.15526 188.9
[M+HCOO]- 465.15620 211.4
[M+CH3COO]- 479.17185 226.2
[M+Na-2H]- 441.13267 199.0
[M]+ 420.15745 194.9
[M]- 420.15855 194.9
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.