CID 4245306

2-(tritylthio)acetic acid

Structural Information

Molecular Formula
C21H18O2S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(=O)O
InChI
InChI=1S/C21H18O2S/c22-20(23)16-24-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,22,23)
InChIKey
RYRPHZROJNDXEV-UHFFFAOYSA-N
Compound name
2-tritylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

334.10275 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11003 178.9
[M+Na]+ 357.09197 184.0
[M-H]- 333.09547 186.5
[M+NH4]+ 352.13657 191.3
[M+K]+ 373.06591 177.7
[M+H-H2O]+ 317.10001 170.4
[M+HCOO]- 379.10095 193.9
[M+CH3COO]- 393.11660 204.6
[M+Na-2H]- 355.07742 182.3
[M]+ 334.10220 179.0
[M]- 334.10330 179.0
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.