CID 135426764

Nsc716769

Structural Information

Molecular Formula
C20H26N6O4S
SMILES
C1CCC(CC1)NC(=S)N=NC2=C(N(C3=C2C=C(C=C3)[N+](=O)[O-])CN4CCOCC4)O
InChI
InChI=1S/C20H26N6O4S/c27-19-18(22-23-20(31)21-14-4-2-1-3-5-14)16-12-15(26(28)29)6-7-17(16)25(19)13-24-8-10-30-11-9-24/h6-7,12,14,27H,1-5,8-11,13H2,(H,21,31)
InChIKey
IYAWXWZNWMCOFC-UHFFFAOYSA-N
Compound name
1-cyclohexyl-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

446.1736 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.18088 196.9
[M+Na]+ 469.16282 197.4
[M-H]- 445.16632 205.1
[M+NH4]+ 464.20742 203.1
[M+K]+ 485.13676 189.8
[M+H-H2O]+ 429.17086 190.9
[M+HCOO]- 491.17180 210.6
[M+CH3COO]- 505.18745 229.5
[M+Na-2H]- 467.14827 200.8
[M]+ 446.17305 191.9
[M]- 446.17415 191.9
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.