CID 56843125

Malononitrile, (6-methylergolin-8-beta-yl)-

Structural Information

Molecular Formula
C18H18N4
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(C#N)C#N
InChI
InChI=1S/C18H18N4/c1-22-10-12(13(7-19)8-20)5-15-14-3-2-4-16-18(14)11(9-21-16)6-17(15)22/h2-4,9,12-13,15,17,21H,5-6,10H2,1H3/t12-,15-,17-/m1/s1
InChIKey
NSWUBBYFHSXQEH-SRCQZFHVSA-N
Compound name
2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.15314 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.16042 175.6
[M+Na]+ 313.14236 186.4
[M-H]- 289.14586 175.7
[M+NH4]+ 308.18696 186.6
[M+K]+ 329.11630 174.4
[M+H-H2O]+ 273.15040 159.2
[M+HCOO]- 335.15134 180.5
[M+CH3COO]- 349.16699 180.5
[M+Na-2H]- 311.12781 175.5
[M]+ 290.15259 165.5
[M]- 290.15369 165.5
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.