CID 271389

15218-07-2

Structural Information

Molecular Formula
C17H17NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C(=O)C2
InChI
InChI=1S/C17H17NO3S/c1-13-6-8-15(9-7-13)22(20,21)18-11-10-14-4-2-3-5-16(14)17(19)12-18/h2-9H,10-12H2,1H3
InChIKey
LHSCRVKJECEXST-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

315.09293 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10021 172.3
[M+Na]+ 338.08215 178.8
[M-H]- 314.08565 179.4
[M+NH4]+ 333.12675 185.9
[M+K]+ 354.05609 178.8
[M+H-H2O]+ 298.09019 165.7
[M+HCOO]- 360.09113 185.4
[M+CH3COO]- 374.10678 203.9
[M+Na-2H]- 336.06760 175.3
[M]+ 315.09238 170.6
[M]- 315.09348 170.6
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