CID 269264

2,2'-sulfanediylbis(phenylacetic acid)

Structural Information

Molecular Formula
C16H14O4S
SMILES
C1=CC=C(C=C1)C(C(=O)O)SC(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H14O4S/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)
InChIKey
LUJIGLVVKMCXHP-UHFFFAOYSA-N
Compound name
2-[carboxy(phenyl)methyl]sulfanyl-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

302.06128 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06856 167.9
[M+Na]+ 325.05050 171.7
[M-H]- 301.05400 171.3
[M+NH4]+ 320.09510 180.8
[M+K]+ 341.02444 167.9
[M+H-H2O]+ 285.05854 160.7
[M+HCOO]- 347.05948 180.6
[M+CH3COO]- 361.07513 196.8
[M+Na-2H]- 323.03595 167.0
[M]+ 302.06073 168.1
[M]- 302.06183 168.1
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