CID 71425688

919091-52-4

Structural Information

Molecular Formula
C9H8ClNO4S
SMILES
C1COC2=C(C=C(C=C2)S(=O)(=O)Cl)C(=O)N1
InChI
InChI=1S/C9H8ClNO4S/c10-16(13,14)6-1-2-8-7(5-6)9(12)11-3-4-15-8/h1-2,5H,3-4H2,(H,11,12)
InChIKey
ZGRKUHQSLAKKEJ-UHFFFAOYSA-N
Compound name
5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.98627 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.99355 152.8
[M+Na]+ 283.97549 163.0
[M+NH4]+ 279.02009 159.2
[M+K]+ 299.94943 158.0
[M-H]- 259.97899 153.5
[M+Na-2H]- 281.96094 156.1
[M]+ 260.98572 155.1
[M]- 260.98682 155.1
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

patents stripe