CID 24729690

2-(4-bromophenyl)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

Structural Information

Molecular Formula
C23H18BrNO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(C4=CC=C(C=C4)Br)C(=O)O
InChI
InChI=1S/C23H18BrNO4/c24-15-11-9-14(10-12-15)21(22(26)27)25-23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13H2,(H,25,28)(H,26,27)
InChIKey
YZEMVMPFMBPCHY-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

451.04193 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.04921 202.4
[M+Na]+ 474.03115 209.8
[M-H]- 450.03465 211.3
[M+NH4]+ 469.07575 217.0
[M+K]+ 490.00509 198.3
[M+H-H2O]+ 434.03919 200.4
[M+HCOO]- 496.04013 218.7
[M+CH3COO]- 510.05578 225.7
[M+Na-2H]- 472.01660 203.9
[M]+ 451.04138 221.6
[M]- 451.04248 221.6
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

patents stripe