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

421
Patents

390.16534 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.172616 196.2
[M+Na]+ 413.154558 199.4
[M-H]- 389.158064 202.9
[M+NH4]+ 408.199163 206.2
[M+K]+ 429.128498 192.2
[M+H-H2O]+ 373.162600 186.8
[M+HCOO]- 435.163541 209.8
[M+CH3COO]- 449.179191 216.2
[M+Na-2H]- 411.140006 197.6
[M]+ 390.16479142 197.5
[M]- 390.16588858 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