CID 21480969

6-tritylsulfanyl-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

528
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 196.2
[M+Na]+ 413.15456 199.4
[M-H]- 389.15806 202.9
[M+NH4]+ 408.19916 206.2
[M+K]+ 429.12850 192.2
[M+H-H2O]+ 373.16260 186.8
[M+HCOO]- 435.16354 209.8
[M+CH3COO]- 449.17919 216.2
[M+Na-2H]- 411.14001 197.6
[M]+ 390.16479 197.5
[M]- 390.16589 197.5
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