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]+ 291.160416 175.6
[M+Na]+ 313.142358 186.4
[M-H]- 289.145864 175.7
[M+NH4]+ 308.186963 186.6
[M+K]+ 329.116298 174.4
[M+H-H2O]+ 273.150400 159.2
[M+HCOO]- 335.151341 180.5
[M+CH3COO]- 349.166991 180.5
[M+Na-2H]- 311.127806 175.5
[M]+ 290.15259142 165.5
[M]- 290.15368858 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.