CID 135429445

Schembl6451986

Structural Information

Molecular Formula
C14H9Br2N3O2
SMILES
CC1=C(N=CC=C1)C2=NOC(=N2)C3=C(C(=CC(=C3)Br)Br)O
InChI
InChI=1S/C14H9Br2N3O2/c1-7-3-2-4-17-11(7)13-18-14(21-19-13)9-5-8(15)6-10(16)12(9)20/h2-6,20H,1H3
InChIKey
XDENRCYUFCIJSW-UHFFFAOYSA-N
Compound name
2,4-dibromo-6-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

408.90616 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.91344 162.6
[M+Na]+ 431.89538 174.7
[M-H]- 407.89888 171.7
[M+NH4]+ 426.93998 175.4
[M+K]+ 447.86932 160.5
[M+H-H2O]+ 391.90342 169.8
[M+HCOO]- 453.90436 176.3
[M+CH3COO]- 467.92001 175.7
[M+Na-2H]- 429.88083 167.8
[M]+ 408.90561 198.7
[M]- 408.90671 198.7
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

patents stripe