CID 3067246

9-oxaergoline, 2-bromo-6-propyl-, monohydrochloride, (+-)-

Structural Information

Molecular Formula
C16H19BrN2O
SMILES
CCCN1CCO[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Br
InChI
InChI=1S/C16H19BrN2O/c1-2-6-19-7-8-20-15-10-4-3-5-12-14(10)11(9-13(15)19)16(17)18-12/h3-5,13,15,18H,2,6-9H2,1H3/t13-,15-/m1/s1
InChIKey
GHUKWEAJCPSIQW-UKRRQHHQSA-N
Compound name
(2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.06808 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07536 174.6
[M+Na]+ 357.05730 185.6
[M-H]- 333.06080 179.1
[M+NH4]+ 352.10190 193.0
[M+K]+ 373.03124 173.8
[M+H-H2O]+ 317.06534 173.6
[M+HCOO]- 379.06628 185.8
[M+CH3COO]- 393.08193 186.4
[M+Na-2H]- 355.04275 179.8
[M]+ 334.06753 192.6
[M]- 334.06863 192.6
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

No patent data available for this compound.