CID 136169625

Chembl478884

Structural Information

Molecular Formula
C17H15N5O3S
SMILES
CC1=CC2=C(C=C1)N(C(=C2N=NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-])O)C
InChI
InChI=1S/C17H15N5O3S/c1-10-3-8-14-13(9-10)15(16(23)21(14)2)19-20-17(26)18-11-4-6-12(7-5-11)22(24)25/h3-9,23H,1-2H3,(H,18,26)
InChIKey
VJLUEYFYSNRAQC-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-1,5-dimethylindol-3-yl)imino-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.08957 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09685 181.6
[M+Na]+ 392.07879 189.1
[M-H]- 368.08229 190.3
[M+NH4]+ 387.12339 194.9
[M+K]+ 408.05273 180.0
[M+H-H2O]+ 352.08683 177.2
[M+HCOO]- 414.08777 205.0
[M+CH3COO]- 428.10342 218.1
[M+Na-2H]- 390.06424 187.3
[M]+ 369.08902 184.2
[M]- 369.09012 184.2
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.