CID 67188028

578026-61-6

Structural Information

Molecular Formula
C23H18BrNO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC4=C(C=C(C=C4)C(=O)O)Br
InChI
InChI=1S/C23H18BrNO4/c24-21-11-14(22(26)27)9-10-15(21)12-25-23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20H,12-13H2,(H,25,28)(H,26,27)
InChIKey
RDVKYLZMXMNZTC-UHFFFAOYSA-N
Compound name
3-bromo-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

451.04193 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.04921 202.3
[M+Na]+ 474.03115 210.9
[M-H]- 450.03465 211.5
[M+NH4]+ 469.07575 217.2
[M+K]+ 490.00509 198.8
[M+H-H2O]+ 434.03919 200.2
[M+HCOO]- 496.04013 219.5
[M+CH3COO]- 510.05578 226.1
[M+Na-2H]- 472.01660 204.2
[M]+ 451.04138 222.5
[M]- 451.04248 222.5
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

patents stripe