CID 470353

1-butyl-2-[2-(4-nitrophenyl)-2-oxo-ethyl]-3-[(z)-(2-oxoindolin-3-ylidene)amino]isothiourea

Structural Information

Molecular Formula
C21H21N5O4S
SMILES
CCCCN=C(N=NC1=C(NC2=CC=CC=C21)O)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H21N5O4S/c1-2-3-12-22-21(25-24-19-16-6-4-5-7-17(16)23-20(19)28)31-13-18(27)14-8-10-15(11-9-14)26(29)30/h4-11,23,28H,2-3,12-13H2,1H3
InChIKey
PJRVNLMWYQRFEO-UHFFFAOYSA-N
Compound name
[2-(4-nitrophenyl)-2-oxoethyl] N'-butyl-N-[(2-hydroxy-1H-indol-3-yl)imino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.13144 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.13872 200.7
[M+Na]+ 462.12066 204.2
[M-H]- 438.12416 208.0
[M+NH4]+ 457.16526 210.2
[M+K]+ 478.09460 195.1
[M+H-H2O]+ 422.12870 195.1
[M+HCOO]- 484.12964 222.1
[M+CH3COO]- 498.14529 228.8
[M+Na-2H]- 460.10611 205.3
[M]+ 439.13089 203.6
[M]- 439.13199 203.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.