CID 373605

Nsc650210

Structural Information

Molecular Formula
C19H27Br2NO2
SMILES
COC1=C(C=C2C(N(CCC2=C1)C3CCCC3)C(CBr)CBr)OC
InChI
InChI=1S/C19H27Br2NO2/c1-23-17-9-13-7-8-22(15-5-3-4-6-15)19(14(11-20)12-21)16(13)10-18(17)24-2/h9-10,14-15,19H,3-8,11-12H2,1-2H3
InChIKey
REJPYWXSBFPPSA-UHFFFAOYSA-N
Compound name
2-cyclopentyl-1-(1,3-dibromopropan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.04086 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.04814 190.2
[M+Na]+ 482.03008 197.1
[M-H]- 458.03358 197.6
[M+NH4]+ 477.07468 205.2
[M+K]+ 498.00402 182.4
[M+H-H2O]+ 442.03812 197.2
[M+HCOO]- 504.03906 199.5
[M+CH3COO]- 518.05471 227.3
[M+Na-2H]- 480.01553 189.3
[M]+ 459.04031 223.0
[M]- 459.04141 223.0
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.