CID 136169664

Chembl514682

Structural Information

Molecular Formula
C17H15BrN4OS
SMILES
CC1=CC2=C(C=C1)N(C(=C2N=NC(=S)NC3=CC=C(C=C3)Br)O)C
InChI
InChI=1S/C17H15BrN4OS/c1-10-3-8-14-13(9-10)15(16(23)22(14)2)20-21-17(24)19-12-6-4-11(18)5-7-12/h3-9,23H,1-2H3,(H,19,24)
InChIKey
NIPUDLHLJYOEJX-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(2-hydroxy-1,5-dimethylindol-3-yl)iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.01498 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02226 176.9
[M+Na]+ 425.00420 190.0
[M-H]- 401.00770 188.1
[M+NH4]+ 420.04880 194.4
[M+K]+ 440.97814 176.2
[M+H-H2O]+ 385.01224 174.4
[M+HCOO]- 447.01318 197.3
[M+CH3COO]- 461.02883 190.7
[M+Na-2H]- 422.98965 181.5
[M]+ 402.01443 200.0
[M]- 402.01553 200.0
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.