CID 3067757

Brn 4568252

Structural Information

Molecular Formula
C16H13Br2N3O2S
SMILES
CC1=CC=C(C=C1)NCN2C(=S)OC(=N2)C3=C(C(=CC(=C3)Br)Br)O
InChI
InChI=1S/C16H13Br2N3O2S/c1-9-2-4-11(5-3-9)19-8-21-16(24)23-15(20-21)12-6-10(17)7-13(18)14(12)22/h2-7,19,22H,8H2,1H3
InChIKey
PMDODEKZWABNMV-UHFFFAOYSA-N
Compound name
5-(3,5-dibromo-2-hydroxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.90952 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.91680 164.8
[M+Na]+ 491.89874 177.2
[M-H]- 467.90224 175.0
[M+NH4]+ 486.94334 177.4
[M+K]+ 507.87268 160.9
[M+H-H2O]+ 451.90678 172.0
[M+HCOO]- 513.90772 176.4
[M+CH3COO]- 527.92337 177.7
[M+Na-2H]- 489.88419 168.2
[M]+ 468.90897 201.9
[M]- 468.91007 201.9
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.