CID 81557504

1536367-22-2

Structural Information

Molecular Formula
C22H16BrNO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC4=CC(=CC(=C4)C(=O)O)Br
InChI
InChI=1S/C22H16BrNO4/c23-14-9-13(21(25)26)10-15(11-14)24-22(27)28-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20H,12H2,(H,24,27)(H,25,26)
InChIKey
SQCXEGVHJHUWTJ-UHFFFAOYSA-N
Compound name
3-bromo-5-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.02628 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.03356 197.7
[M+Na]+ 460.01550 206.8
[M-H]- 436.01900 207.1
[M+NH4]+ 455.06010 213.2
[M+K]+ 475.98944 194.9
[M+H-H2O]+ 420.02354 195.8
[M+HCOO]- 482.02448 215.3
[M+CH3COO]- 496.04013 208.8
[M+Na-2H]- 458.00095 200.2
[M]+ 437.02573 217.6
[M]- 437.02683 217.6
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

No patent data available for this compound.