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]+ 257.92188 132.0
[M+Na]+ 279.90382 147.4
[M-H]- 255.90732 138.6
[M+NH4]+ 274.94842 151.9
[M+K]+ 295.87776 135.5
[M+H-H2O]+ 239.91186 133.0
[M+HCOO]- 301.91280 147.1
[M+CH3COO]- 315.92845 148.2
[M+Na-2H]- 277.88927 141.0
[M]+ 256.91405 153.2
[M]- 256.91515 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.