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

literature stripe

Patent stripe

patents stripe