CID 46737303

2-((((9h-fluoren-9-yl)methoxy)carbonyl)amino)-2-(thiophen-2-yl)acetic acid

Structural Information

Molecular Formula

C₂₁H₁₇NO₄S

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(C4=CC=CS4)C(=O)O

InChI

InChI=1S/C21H17NO4S/c23-20(24)19(18-10-5-11-27-18)22-21(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-11,17,19H,12H2,(H,22,25)(H,23,24)

InChIKey

DOQXSEXNUPRHPV-UHFFFAOYSA-N

Compound name

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 379.08783 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	380.095106	189.2
[M+Na]+	402.077048	195.1
[M-H]-	378.080554	196.7
[M+NH4]+	397.121653	205.7
[M+K]+	418.050988	191.0
[M+H-H2O]+	362.085090	183.6
[M+HCOO]-	424.086031	205.1
[M+CH3COO]-	438.101681	199.1
[M+Na-2H]-	400.062496	188.4
[M]+	379.08728142	193.5
[M]-	379.08837858	193.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.