CID 135462477

Chembl228842

Structural Information

Molecular Formula
C21H22N6O4S
SMILES
CC1=CC=C(C=C1)NC(=S)N=NC2=C(N(C3=C2C=C(C=C3)[N+](=O)[O-])CN4CCOCC4)O
InChI
InChI=1S/C21H22N6O4S/c1-14-2-4-15(5-3-14)22-21(32)24-23-19-17-12-16(27(29)30)6-7-18(17)26(20(19)28)13-25-8-10-31-11-9-25/h2-7,12,28H,8-11,13H2,1H3,(H,22,32)
InChIKey
GGWAXWBUPGCDJS-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-nitroindol-3-yl]imino-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.14233 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14961 202.1
[M+Na]+ 477.13155 205.8
[M-H]- 453.13505 211.9
[M+NH4]+ 472.17615 208.4
[M+K]+ 493.10549 197.5
[M+H-H2O]+ 437.13959 195.9
[M+HCOO]- 499.14053 219.5
[M+CH3COO]- 513.15618 232.5
[M+Na-2H]- 475.11700 207.2
[M]+ 454.14178 201.7
[M]- 454.14288 201.7
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.