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 147.8
[M+Na]+ 283.97549 155.9
[M-H]- 259.97899 151.6
[M+NH4]+ 279.02009 162.6
[M+K]+ 299.94943 157.4
[M+H-H2O]+ 243.98353 142.9
[M+HCOO]- 305.98447 155.9
[M+CH3COO]- 320.00012 187.3
[M+Na-2H]- 281.96094 153.4
[M]+ 260.98572 147.4
[M]- 260.98682 147.4
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