CID 135427306

Chembl229192

Structural Information

Molecular Formula
C15H10BrN5O3S
SMILES
C1=CC(=CC=C1NC(=S)N=NC2=C(NC3=C2C=C(C=C3)[N+](=O)[O-])O)Br
InChI
InChI=1S/C15H10BrN5O3S/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
HVPVFYCRWBNMFY-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-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

418.96878 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.97606 173.6
[M+Na]+ 441.95800 183.2
[M-H]- 417.96150 182.9
[M+NH4]+ 437.00260 187.7
[M+K]+ 457.93194 165.6
[M+H-H2O]+ 401.96604 174.4
[M+HCOO]- 463.96698 193.8
[M+CH3COO]- 477.98263 216.5
[M+Na-2H]- 439.94345 182.0
[M]+ 418.96823 192.3
[M]- 418.96933 192.3
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.