CID 135899521

Chembl489575

Structural Information

Molecular Formula
C16H13BrN4OS
SMILES
CC1=CC2=C(C=C1)NC(=C2N=NC(=S)NC3=CC(=CC=C3)Br)O
InChI
InChI=1S/C16H13BrN4OS/c1-9-5-6-13-12(7-9)14(15(22)19-13)20-21-16(23)18-11-4-2-3-10(17)8-11/h2-8,19,22H,1H3,(H,18,23)
InChIKey
BVSSOSGTWLYFFQ-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-3-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.99933 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.00661 171.6
[M+Na]+ 410.98855 184.0
[M-H]- 386.99205 181.4
[M+NH4]+ 406.03315 188.7
[M+K]+ 426.96249 169.6
[M+H-H2O]+ 370.99659 169.5
[M+HCOO]- 432.99753 191.1
[M+CH3COO]- 447.01318 185.0
[M+Na-2H]- 408.97400 177.1
[M]+ 387.99878 192.4
[M]- 387.99988 192.4
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.