CID 11337099

849630-44-0

Structural Information

Molecular Formula
C17H22BrNO2
SMILES
CCC1=C2C(=CC(=C1)Br)C3=C(N2)C(OCC3)(CC)CCO
InChI
InChI=1S/C17H22BrNO2/c1-3-11-9-12(18)10-14-13-5-8-21-17(4-2,6-7-20)16(13)19-15(11)14/h9-10,19-20H,3-8H2,1-2H3
InChIKey
FEDANGZXMSYBKD-UHFFFAOYSA-N
Compound name
2-(6-bromo-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

47
Patents

351.0834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09068 178.4
[M+Na]+ 374.07262 190.3
[M-H]- 350.07612 183.3
[M+NH4]+ 369.11722 197.8
[M+K]+ 390.04656 177.9
[M+H-H2O]+ 334.08066 178.6
[M+HCOO]- 396.08160 192.2
[M+CH3COO]- 410.09725 190.7
[M+Na-2H]- 372.05807 183.3
[M]+ 351.08285 198.7
[M]- 351.08395 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe