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]+ 358.110776 180.9
[M+Na]+ 380.092718 189.6
[M-H]- 356.096224 189.6
[M+NH4]+ 375.137323 194.1
[M+K]+ 396.066658 187.7
[M+H-H2O]+ 340.100760 174.5
[M+HCOO]- 402.101701 192.0
[M+CH3COO]- 416.117351 191.9
[M+Na-2H]- 378.078166 184.5
[M]+ 357.10295142 185.8
[M]- 357.10404858 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.