CID 120114

Disulfide, bis(dodecylphenyl)

Structural Information

Molecular Formula
C36H58S2
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)SSC2=CC=C(C=C2)CCCCCCCCCCCC
InChI
InChI=1S/C36H58S2/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)37-38-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3
InChIKey
KCGGRYDQTBJVSH-UHFFFAOYSA-N
Compound name
1-dodecyl-4-[(4-dodecylphenyl)disulfanyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

554.398 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.40528 238.5
[M+Na]+ 577.38722 237.7
[M-H]- 553.39072 240.4
[M+NH4]+ 572.43182 244.2
[M+K]+ 593.36116 226.4
[M+H-H2O]+ 537.39526 227.3
[M+HCOO]- 599.39620 245.0
[M+CH3COO]- 613.41185 255.4
[M+Na-2H]- 575.37267 230.0
[M]+ 554.39745 248.4
[M]- 554.39855 248.4
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