CID 2077886

2-(benzhydrylthio)acetic acid

Structural Information

Molecular Formula
C15H14O2S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)SCC(=O)O
InChI
InChI=1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
InChIKey
HTHFEDOFDBZPRX-UHFFFAOYSA-N
Compound name
2-benzhydrylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

174
Patents

258.07144 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.078716 157.6
[M+Na]+ 281.060658 163.3
[M-H]- 257.064164 162.6
[M+NH4]+ 276.105263 173.7
[M+K]+ 297.034598 158.7
[M+H-H2O]+ 241.068700 150.5
[M+HCOO]- 303.069641 173.7
[M+CH3COO]- 317.085291 191.1
[M+Na-2H]- 279.046106 159.5
[M]+ 258.07089142 158.4
[M]- 258.07198858 158.4
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