CID 496744

Nsc698175

Structural Information

Molecular Formula
C29H40O2S2Si
SMILES
CC(C)(C)[Si](C)(C)OCC#CC1(CCCCC1CC(SC2=CC=CC=C2)SC3=CC=CC=C3)O
InChI
InChI=1S/C29H40O2S2Si/c1-28(2,3)34(4,5)31-22-14-21-29(30)20-13-12-15-24(29)23-27(32-25-16-8-6-9-17-25)33-26-18-10-7-11-19-26/h6-11,16-19,24,27,30H,12-13,15,20,22-23H2,1-5H3
InChIKey
IXWHTVRXCNXBDR-UHFFFAOYSA-N
Compound name
2-[2,2-bis(phenylsulfanyl)ethyl]-1-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2239 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.23118 234.9
[M+Na]+ 535.21312 239.4
[M-H]- 511.21662 238.4
[M+NH4]+ 530.25772 242.6
[M+K]+ 551.18706 230.0
[M+H-H2O]+ 495.22116 221.4
[M+HCOO]- 557.22210 232.3
[M+CH3COO]- 571.23775 236.3
[M+Na-2H]- 533.19857 231.2
[M]+ 512.22335 229.9
[M]- 512.22445 229.9
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.