CID 135426765

Nsc716770

Structural Information

Molecular Formula
C20H19ClN6O4S
SMILES
C1COCCN1CN2C3=C(C=C(C=C3)[N+](=O)[O-])C(=C2O)N=NC(=S)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H19ClN6O4S/c21-13-1-3-14(4-2-13)22-20(32)24-23-18-16-11-15(27(29)30)5-6-17(16)26(19(18)28)12-25-7-9-31-10-8-25/h1-6,11,28H,7-10,12H2,(H,22,32)
InChIKey
HSTLQRZKYKNZMD-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-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

474.0877 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.09498 206.4
[M+Na]+ 497.07692 210.7
[M-H]- 473.08042 215.9
[M+NH4]+ 492.12152 212.6
[M+K]+ 513.05086 201.8
[M+H-H2O]+ 457.08496 200.9
[M+HCOO]- 519.08590 219.4
[M+CH3COO]- 533.10155 232.9
[M+Na-2H]- 495.06237 211.1
[M]+ 474.08715 208.0
[M]- 474.08825 208.0
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.