CID 2068306

86109-44-6

Structural Information

Molecular Formula
C15H11BrN2O2S
SMILES
C1=CC=C2C(=C1)N=C(O2)SCC(=O)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C15H11BrN2O2S/c16-10-5-7-11(8-6-10)17-14(19)9-21-15-18-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,19)
InChIKey
TWBDMXMGSFKCBC-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

361.97247 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.979746 166.4
[M+Na]+ 384.961688 179.5
[M-H]- 360.965194 176.8
[M+NH4]+ 380.006293 183.8
[M+K]+ 400.935628 168.0
[M+H-H2O]+ 344.969730 165.8
[M+HCOO]- 406.970671 184.1
[M+CH3COO]- 420.986321 180.8
[M+Na-2H]- 382.947136 172.9
[M]+ 361.97192142 190.4
[M]- 361.97301858 190.4
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.