CID 77791

Einecs 223-966-7

Structural Information

Molecular Formula
C38H62O3S2
SMILES
CCCCCCCCCC1=C(C(=CC(=C1)C)CSCCOCCSCC2=CC(=CC(=C2O)CCCCCCCCC)C)O
InChI
InChI=1S/C38H62O3S2/c1-5-7-9-11-13-15-17-19-33-25-31(3)27-35(37(33)39)29-42-23-21-41-22-24-43-30-36-28-32(4)26-34(38(36)40)20-18-16-14-12-10-8-6-2/h25-28,39-40H,5-24,29-30H2,1-4H3
InChIKey
ZHEOXZXROVDONK-UHFFFAOYSA-N
Compound name
2-[2-[2-[(2-hydroxy-5-methyl-3-nonylphenyl)methylsulfanyl]ethoxy]ethylsulfanylmethyl]-4-methyl-6-nonylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

630.41406 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.42134 254.6
[M+Na]+ 653.40328 253.7
[M-H]- 629.40678 254.3
[M+NH4]+ 648.44788 256.2
[M+K]+ 669.37722 242.7
[M+H-H2O]+ 613.41132 243.7
[M+HCOO]- 675.41226 257.7
[M+CH3COO]- 689.42791 266.2
[M+Na-2H]- 651.38873 243.3
[M]+ 630.41351 267.1
[M]- 630.41461 267.1
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.