CID 3705169

Nsc670960

Structural Information

Molecular Formula
C15H11N5O3S
SMILES
C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N5O3S/c21-14-13(11-3-1-2-4-12(11)17-14)18-19-15(24)16-9-5-7-10(8-6-9)20(22)23/h1-8,17,21H,(H,16,24)
InChIKey
MHYVZUBLPVZWEL-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

341.05826 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.06554 169.3
[M+Na]+ 364.04748 175.7
[M-H]- 340.05098 176.4
[M+NH4]+ 359.09208 182.6
[M+K]+ 380.02142 166.2
[M+H-H2O]+ 324.05552 165.2
[M+HCOO]- 386.05646 192.1
[M+CH3COO]- 400.07211 207.3
[M+Na-2H]- 362.03293 177.3
[M]+ 341.05771 168.8
[M]- 341.05881 168.8
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.