CID 15957498

[4-bromo-2-[(2-thioxo-3h-1,3,4-oxadiazol-5-yl)methoxy]phenyl]-phenyl-methanone

Structural Information

Molecular Formula
C16H11BrN2O3S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)Br)OCC3=NNC(=S)O3
InChI
InChI=1S/C16H11BrN2O3S/c17-11-6-7-12(15(20)10-4-2-1-3-5-10)13(8-11)21-9-14-18-19-16(23)22-14/h1-8H,9H2,(H,19,23)
InChIKey
CXDAVFGADWKDHC-UHFFFAOYSA-N
Compound name
[4-bromo-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.96738 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.97466 171.5
[M+Na]+ 412.95660 184.4
[M-H]- 388.96010 181.7
[M+NH4]+ 408.00120 185.0
[M+K]+ 428.93054 172.2
[M+H-H2O]+ 372.96464 170.7
[M+HCOO]- 434.96558 186.0
[M+CH3COO]- 448.98123 184.8
[M+Na-2H]- 410.94205 174.4
[M]+ 389.96683 193.7
[M]- 389.96793 193.7
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.