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

237
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

literature stripe

Patent stripe

patents stripe