CID 310026

2,2dibzsmegly

Structural Information

Molecular Formula
C18H21NO2S2
SMILES
C1=CC=C(C=C1)CSCC(CSCC2=CC=CC=C2)(C(=O)O)N
InChI
InChI=1S/C18H21NO2S2/c19-18(17(20)21,13-22-11-15-7-3-1-4-8-15)14-23-12-16-9-5-2-6-10-16/h1-10H,11-14,19H2,(H,20,21)
InChIKey
WQOMXPBOQJIKPN-UHFFFAOYSA-N
Compound name
2-amino-3-benzylsulfanyl-2-(benzylsulfanylmethyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

347.10138 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10866 179.3
[M+Na]+ 370.09060 183.2
[M-H]- 346.09410 182.3
[M+NH4]+ 365.13520 191.2
[M+K]+ 386.06454 175.9
[M+H-H2O]+ 330.09864 171.5
[M+HCOO]- 392.09958 188.6
[M+CH3COO]- 406.11523 208.1
[M+Na-2H]- 368.07605 180.0
[M]+ 347.10083 180.1
[M]- 347.10193 180.1
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