CID 266874

19673-32-6

Structural Information

Molecular Formula
C20H20BrNO5S
SMILES
CCOC(=O)C1(CCN(C2=CC=CC=C2C1=O)S(=O)(=O)C3=CC=C(C=C3)C)Br
InChI
InChI=1S/C20H20BrNO5S/c1-3-27-19(24)20(21)12-13-22(17-7-5-4-6-16(17)18(20)23)28(25,26)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3
InChIKey
KIDFJSYPWRQHNY-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-1-(4-methylphenyl)sulfonyl-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.02457 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.03185 187.0
[M+Na]+ 488.01379 195.8
[M-H]- 464.01729 196.1
[M+NH4]+ 483.05839 200.4
[M+K]+ 503.98773 189.6
[M+H-H2O]+ 448.02183 186.8
[M+HCOO]- 510.02277 197.1
[M+CH3COO]- 524.03842 223.6
[M+Na-2H]- 485.99924 191.2
[M]+ 465.02402 206.2
[M]- 465.02512 206.2
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.