CID 30345

Brn 1602123

Structural Information

Molecular Formula
C19H19NO4S
SMILES
CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=NCCC3=CC4=C(C=C32)OCO4
InChI
InChI=1S/C19H19NO4S/c1-12(2)25(21,22)15-5-3-13(4-6-15)19-16-10-18-17(23-11-24-18)9-14(16)7-8-20-19/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKey
RBEMBKHIHHDIPM-UHFFFAOYSA-N
Compound name
5-(4-propan-2-ylsulfonylphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.1035 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11078 180.9
[M+Na]+ 380.09272 189.6
[M-H]- 356.09622 189.6
[M+NH4]+ 375.13732 194.1
[M+K]+ 396.06666 187.7
[M+H-H2O]+ 340.10076 174.5
[M+HCOO]- 402.10170 192.0
[M+CH3COO]- 416.11735 191.9
[M+Na-2H]- 378.07817 184.5
[M]+ 357.10295 185.8
[M]- 357.10405 185.8
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.