CID 132390091

201604-70-8

Structural Information

Molecular Formula
C20H21NO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCSCCC(=O)O
InChI
InChI=1S/C20H21NO4S/c22-19(23)9-11-26-12-10-21-20(24)25-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,21,24)(H,22,23)
InChIKey
SAHKDFFMEDMFOL-UHFFFAOYSA-N
Compound name
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.11914 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.126416 186.7
[M+Na]+ 394.108358 192.0
[M-H]- 370.111864 189.9
[M+NH4]+ 389.152963 202.1
[M+K]+ 410.082298 187.2
[M+H-H2O]+ 354.116400 180.2
[M+HCOO]- 416.117341 201.5
[M+CH3COO]- 430.132991 214.7
[M+Na-2H]- 392.093806 187.7
[M]+ 371.11859142 192.5
[M]- 371.11968858 192.5
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.