CID 135427288

Chembl435916

Structural Information

Molecular Formula
C15H10ClN5O3S
SMILES
C1=CC(=CC=C1NC(=S)N=NC2=C(NC3=C2C=C(C=C3)[N+](=O)[O-])O)Cl
InChI
InChI=1S/C15H10ClN5O3S/c16-8-1-3-9(4-2-8)17-15(25)20-19-13-11-7-10(21(23)24)5-6-12(11)18-14(13)22/h1-7,18,22H,(H,17,25)
InChIKey
DRZNZIFVQMRINV-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.0193 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.02658 179.1
[M+Na]+ 398.00852 186.5
[M-H]- 374.01202 186.2
[M+NH4]+ 393.05312 192.0
[M+K]+ 413.98246 176.0
[M+H-H2O]+ 358.01656 176.2
[M+HCOO]- 420.01750 197.2
[M+CH3COO]- 434.03315 212.1
[M+Na-2H]- 395.99397 185.5
[M]+ 375.01875 181.2
[M]- 375.01985 181.2
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.