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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09511 189.2
[M+Na]+ 402.07705 195.1
[M-H]- 378.08055 196.7
[M+NH4]+ 397.12165 205.7
[M+K]+ 418.05099 191.0
[M+H-H2O]+ 362.08509 183.6
[M+HCOO]- 424.08603 205.1
[M+CH3COO]- 438.10168 199.1
[M+Na-2H]- 400.06250 188.4
[M]+ 379.08728 193.5
[M]- 379.08838 193.5
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.