CID 3040905

Crl 4001

Structural Information

Molecular Formula
C19H30N2O3
SMILES
CC(C)(C)C1=CC2=C(C=C1)OC(CO2)CN3CCNC(C3)CCO
InChI
InChI=1S/C19H30N2O3/c1-19(2,3)14-4-5-17-18(10-14)23-13-16(24-17)12-21-8-7-20-15(11-21)6-9-22/h4-5,10,15-16,20,22H,6-9,11-13H2,1-3H3
InChIKey
LKYMQLRUSHUJSE-UHFFFAOYSA-N
Compound name
2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.22565 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.23293 186.1
[M+Na]+ 357.21487 189.2
[M-H]- 333.21837 187.8
[M+NH4]+ 352.25947 193.9
[M+K]+ 373.18881 186.6
[M+H-H2O]+ 317.22291 176.9
[M+HCOO]- 379.22385 192.6
[M+CH3COO]- 393.23950 206.9
[M+Na-2H]- 355.20032 188.6
[M]+ 334.22510 181.9
[M]- 334.22620 181.9
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.