CID 3038271

23611-66-7

Structural Information

Molecular Formula
C8H4BrNO2S
SMILES
C1=CC2=C(C=C1Br)C(=O)NC(=S)O2
InChI
InChI=1S/C8H4BrNO2S/c9-4-1-2-6-5(3-4)7(11)10-8(13)12-6/h1-3H,(H,10,11,13)
InChIKey
QQLGDOYCSLMRRO-UHFFFAOYSA-N
Compound name
6-bromo-2-sulfanylidene-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.9146 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.921876 132.0
[M+Na]+ 279.903818 147.4
[M-H]- 255.907324 138.6
[M+NH4]+ 274.948423 151.9
[M+K]+ 295.877758 135.5
[M+H-H2O]+ 239.911860 133.0
[M+HCOO]- 301.912801 147.1
[M+CH3COO]- 315.928451 148.2
[M+Na-2H]- 277.889266 141.0
[M]+ 256.91405142 153.2
[M]- 256.91514858 153.2
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.