CID 13953736

13735-13-2

Structural Information

Molecular Formula
C9H7BrOS
SMILES
C1CSC2=C(C1=O)C=C(C=C2)Br
InChI
InChI=1S/C9H7BrOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKey
SBNPYDJTVGRDAA-UHFFFAOYSA-N
Compound name
6-bromo-2,3-dihydrothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

234
Patents

241.9401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.94738 133.6
[M+Na]+ 264.92932 146.1
[M-H]- 240.93282 141.1
[M+NH4]+ 259.97392 156.7
[M+K]+ 280.90326 134.5
[M+H-H2O]+ 224.93736 135.0
[M+HCOO]- 286.93830 148.6
[M+CH3COO]- 300.95395 149.3
[M+Na-2H]- 262.91477 140.6
[M]+ 241.93955 152.1
[M]- 241.94065 152.1
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

patents stripe