CID 165440065

En300-385352

Structural Information

Molecular Formula
C20H15BrN2O4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(C4=CSC(=N4)Br)C(=O)O
InChI
InChI=1S/C20H15BrN2O4S/c21-19-22-16(10-28-19)17(18(24)25)23-20(26)27-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,10,15,17H,9H2,(H,23,26)(H,24,25)
InChIKey
XUFOBTFVKXSPNK-UHFFFAOYSA-N
Compound name
2-(2-bromo-1,3-thiazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.9936 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.00088 194.3
[M+Na]+ 480.98282 204.0
[M-H]- 456.98632 203.3
[M+NH4]+ 476.02742 210.5
[M+K]+ 496.95676 193.0
[M+H-H2O]+ 440.99086 194.5
[M+HCOO]- 502.99180 207.4
[M+CH3COO]- 517.00745 205.5
[M+Na-2H]- 478.96827 194.9
[M]+ 457.99305 217.1
[M]- 457.99415 217.1
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.