CID 6918447

Lergotrile

Structural Information

Molecular Formula
C17H18ClN3
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)CC#N
InChI
InChI=1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/t10-,12-,15-/m1/s1
InChIKey
JKAHWGPTNVUTNB-IXPVHAAZSA-N
Compound name
2-[(6aR,9S,10aR)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

1051
Patents

299.11893 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12621 171.6
[M+Na]+ 322.10815 184.1
[M-H]- 298.11165 171.7
[M+NH4]+ 317.15275 188.0
[M+K]+ 338.08209 172.0
[M+H-H2O]+ 282.11619 158.0
[M+HCOO]- 344.11713 178.1
[M+CH3COO]- 358.13278 180.2
[M+Na-2H]- 320.09360 173.7
[M]+ 299.11838 166.6
[M]- 299.11948 166.6
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

patents stripe