CID 5467212

Nsc648557

Structural Information

Molecular Formula
C22H27NO2S
SMILES
CCCC/C=C/C1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C22H27NO2S/c1-3-4-5-6-11-21-16-19-9-7-8-10-20(19)17-23(21)26(24,25)22-14-12-18(2)13-15-22/h6-15,21H,3-5,16-17H2,1-2H3/b11-6+
InChIKey
LJHPNCDMTWAWSV-IZZDOVSWSA-N
Compound name
3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.17624 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.18352 189.7
[M+Na]+ 392.16546 196.1
[M-H]- 368.16896 194.8
[M+NH4]+ 387.21006 202.2
[M+K]+ 408.13940 189.1
[M+H-H2O]+ 352.17350 181.0
[M+HCOO]- 414.17444 201.3
[M+CH3COO]- 428.19009 215.5
[M+Na-2H]- 390.15091 190.9
[M]+ 369.17569 191.5
[M]- 369.17679 191.5
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.