CID 266852

24310-36-9

Structural Information

Molecular Formula
C17H17NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC(=O)C3=CC=CC=C32
InChI
InChI=1S/C17H17NO3S/c1-13-8-10-14(11-9-13)22(20,21)18-12-4-7-17(19)15-5-2-3-6-16(15)18/h2-3,5-6,8-11H,4,7,12H2,1H3
InChIKey
OTPIOAHUBNERHE-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

95
Patents

315.09293 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.100206 172.3
[M+Na]+ 338.082148 178.8
[M-H]- 314.085654 179.4
[M+NH4]+ 333.126753 185.9
[M+K]+ 354.056088 178.8
[M+H-H2O]+ 298.090190 165.7
[M+HCOO]- 360.091131 185.4
[M+CH3COO]- 374.106781 203.9
[M+Na-2H]- 336.067596 175.3
[M]+ 315.09238142 170.6
[M]- 315.09347858 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

literature stripe

Patent stripe

patents stripe