CID 135462480

Chembl376173

Structural Information

Molecular Formula
C21H28N6O3S
SMILES
C1CCC(CC1)NC(=S)N=NC2=C(N(C3=C2C=C(C=C3)[N+](=O)[O-])CN4CCCCC4)O
InChI
InChI=1S/C21H28N6O3S/c28-20-19(23-24-21(31)22-15-7-3-1-4-8-15)17-13-16(27(29)30)9-10-18(17)26(20)14-25-11-5-2-6-12-25/h9-10,13,15,28H,1-8,11-12,14H2,(H,22,31)
InChIKey
CUBKGILGBZAYQR-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[2-hydroxy-5-nitro-1-(piperidin-1-ylmethyl)indol-3-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.19437 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.20165 196.4
[M+Na]+ 467.18359 196.5
[M-H]- 443.18709 203.8
[M+NH4]+ 462.22819 204.0
[M+K]+ 483.15753 187.4
[M+H-H2O]+ 427.19163 190.3
[M+HCOO]- 489.19257 210.4
[M+CH3COO]- 503.20822 229.8
[M+Na-2H]- 465.16904 199.3
[M]+ 444.19382 189.9
[M]- 444.19492 189.9
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.