CID 103077

Benzenethiol, 4-dodecyl-, hydrogen phosphorodithioate

Structural Information

Molecular Formula
C36H59O2PS2
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)SP(=O)(O)SC2=CC=C(C=C2)CCCCCCCCCCCC
InChI
InChI=1S/C36H59O2PS2/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)40-39(37,38)41-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3,(H,37,38)
InChIKey
CRVGAVBEWLIJPI-UHFFFAOYSA-N
Compound name
bis[(4-dodecylphenyl)sulfanyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

618.3694 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.37668 253.6
[M+Na]+ 641.35862 251.3
[M-H]- 617.36212 253.0
[M+NH4]+ 636.40322 256.2
[M+K]+ 657.33256 240.6
[M+H-H2O]+ 601.36666 239.8
[M+HCOO]- 663.36760 263.5
[M+CH3COO]- 677.38325 263.2
[M+Na-2H]- 639.34407 243.1
[M]+ 618.36885 263.6
[M]- 618.36995 263.6
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