CID 3077363

Butanenitrile, 4-(dimethyl((4-(4-propyl-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)silyl)-

Structural Information

Molecular Formula
C22H29NO3Si
SMILES
CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C[Si](C)(C)CCCC#N
InChI
InChI=1S/C22H29NO3Si/c1-4-12-21-16-24-22(25-17-21,26-18-21)20-9-7-19(8-10-20)11-15-27(2,3)14-6-5-13-23/h7-10H,4-6,12,14,16-18H2,1-3H3
InChIKey
BFZYOEMZWYFSGZ-UHFFFAOYSA-N
Compound name
4-[dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silyl]butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

383.19168 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19896 189.1
[M+Na]+ 406.18090 199.8
[M-H]- 382.18440 190.2
[M+NH4]+ 401.22550 200.6
[M+K]+ 422.15484 187.6
[M+H-H2O]+ 366.18894 174.6
[M+HCOO]- 428.18988 189.3
[M+CH3COO]- 442.20553 193.5
[M+Na-2H]- 404.16635 194.9
[M]+ 383.19113 185.8
[M]- 383.19223 185.8
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

patents stripe