CID 276460

20335-69-7

Structural Information

Molecular Formula
C16H17NO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2
InChI
InChI=1S/C16H17NO2S/c1-13-6-8-16(9-7-13)20(18,19)17-11-10-14-4-2-3-5-15(14)12-17/h2-9H,10-12H2,1H3
InChIKey
ABXZGZXVLBYJDK-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

11
Patents

287.098 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10528 164.0
[M+Na]+ 310.08722 172.1
[M-H]- 286.09072 170.0
[M+NH4]+ 305.13182 179.8
[M+K]+ 326.06116 166.9
[M+H-H2O]+ 270.09526 156.3
[M+HCOO]- 332.09620 177.6
[M+CH3COO]- 346.11185 175.2
[M+Na-2H]- 308.07267 169.0
[M]+ 287.09745 164.3
[M]- 287.09855 164.3
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