CID 135462478

Chembl228789

Structural Information

Molecular Formula
C20H20N6O4S
SMILES
C1COCCN1CN2C3=C(C=C(C=C3)[N+](=O)[O-])C(=C2O)N=NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C20H20N6O4S/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/h1-7,12,27H,8-11,13H2,(H,21,31)
InChIKey
NSNBPAQVOSOVHT-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-nitroindol-3-yl]imino-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.12668 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13396 196.0
[M+Na]+ 463.11590 199.4
[M-H]- 439.11940 205.6
[M+NH4]+ 458.16050 202.6
[M+K]+ 479.08984 191.2
[M+H-H2O]+ 423.12394 189.8
[M+HCOO]- 485.12488 213.8
[M+CH3COO]- 499.14053 228.3
[M+Na-2H]- 461.10135 202.3
[M]+ 440.12613 195.0
[M]- 440.12723 195.0
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.