CID 3074679

Ergoline, 2-chloro-6-methyl-8-(1h-1,2,4-triazol-1-ylmethyl)-, (8-beta)-

Structural Information

Molecular Formula
C18H20ClN5
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)CN5C=NC=N5
InChI
InChI=1S/C18H20ClN5/c1-23-7-11(8-24-10-20-9-21-24)5-13-12-3-2-4-15-17(12)14(6-16(13)23)18(19)22-15/h2-4,9-11,13,16,22H,5-8H2,1H3/t11-,13?,16-/m1/s1
InChIKey
BIVXBRXQKABKCJ-UJBKNGIVSA-N
Compound name
(6aR,9R)-5-chloro-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.14072 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14800 182.8
[M+Na]+ 364.12994 193.0
[M-H]- 340.13344 183.6
[M+NH4]+ 359.17454 196.5
[M+K]+ 380.10388 184.3
[M+H-H2O]+ 324.13798 171.9
[M+HCOO]- 386.13892 189.3
[M+CH3COO]- 400.15457 191.3
[M+Na-2H]- 362.11539 182.6
[M]+ 341.14017 183.2
[M]- 341.14127 183.2
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.