CID 71587383

Butanal dibenzyl thioacetal

Structural Information

Molecular Formula
C18H22S2
SMILES
CCCC(SCC1=CC=CC=C1)SCC2=CC=CC=C2
InChI
InChI=1S/C18H22S2/c1-2-9-18(19-14-16-10-5-3-6-11-16)20-15-17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3
InChIKey
UJSZFTYLKHCVNY-UHFFFAOYSA-N
Compound name
1-benzylsulfanylbutylsulfanylmethylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

41
Patents

302.1163 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12358 167.5
[M+Na]+ 325.10552 172.9
[M-H]- 301.10902 172.9
[M+NH4]+ 320.15012 183.1
[M+K]+ 341.07946 166.2
[M+H-H2O]+ 285.11356 159.9
[M+HCOO]- 347.11450 179.0
[M+CH3COO]- 361.13015 203.1
[M+Na-2H]- 323.09097 167.5
[M]+ 302.11575 170.3
[M]- 302.11685 170.3
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