CID 21480969

6-(tritylthio)-hexanoic acid

Structural Information

Molecular Formula
C25H26O2S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCCCCCC(=O)O
InChI
InChI=1S/C25H26O2S/c26-24(27)19-11-4-12-20-28-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,26,27)
InChIKey
ILAPAFBLFPIIBL-UHFFFAOYSA-N
Compound name
6-tritylsulfanylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

525
Patents

390.16534 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17262 195.7
[M+Na]+ 413.15456 209.6
[M+NH4]+ 408.19916 203.9
[M+K]+ 429.12850 198.2
[M-H]- 389.15806 201.9
[M+Na-2H]- 411.14001 206.2
[M]+ 390.16479 200.2
[M]- 390.16589 200.2
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