CID 3067753

Brn 4562668

Structural Information

Molecular Formula
C15H11Br2N3O2S
SMILES
C1=CC=C(C=C1)NCN2C(=S)OC(=N2)C3=C(C(=CC(=C3)Br)Br)O
InChI
InChI=1S/C15H11Br2N3O2S/c16-9-6-11(13(21)12(17)7-9)14-19-20(15(23)22-14)8-18-10-4-2-1-3-5-10/h1-7,18,21H,8H2
InChIKey
PXHZKUHXGXOKBX-UHFFFAOYSA-N
Compound name
3-(anilinomethyl)-5-(3,5-dibromo-2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.89386 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.90114 160.7
[M+Na]+ 477.88308 172.9
[M-H]- 453.88658 170.9
[M+NH4]+ 472.92768 173.6
[M+K]+ 493.85702 156.8
[M+H-H2O]+ 437.89112 168.1
[M+HCOO]- 499.89206 172.7
[M+CH3COO]- 513.90771 173.8
[M+Na-2H]- 475.86853 165.2
[M]+ 454.89331 197.4
[M]- 454.89441 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.