CID 504500

2,2-dimethylbut-3-enyl-methyl-oxo-[?]carbonitrile

Structural Information

Molecular Formula
C18H22N4O
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC(C)(C)C=C)C#N)NC2=O
InChI
InChI=1S/C18H22N4O/c1-5-18(3,4)11-21-10-14-13(8-19)6-7-15-16(14)22(9-12(21)2)17(23)20-15/h5-7,12H,1,9-11H2,2-4H3,(H,20,23)/t12-/m0/s1
InChIKey
NNJNWECVKFOXQX-LBPRGKRZSA-N
Compound name
(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.17935 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18663 179.4
[M+Na]+ 333.16857 190.0
[M-H]- 309.17207 179.9
[M+NH4]+ 328.21317 191.9
[M+K]+ 349.14251 185.5
[M+H-H2O]+ 293.17661 165.2
[M+HCOO]- 355.17755 190.1
[M+CH3COO]- 369.19320 217.6
[M+Na-2H]- 331.15402 181.1
[M]+ 310.17880 174.0
[M]- 310.17990 174.0
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.