CID 165485042

En300-1299188

Structural Information

Molecular Formula
C21H17BrN2O4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=NC=C(S4)Br)C(=O)O
InChI
InChI=1S/C21H17BrN2O4S/c22-18-10-23-19(29-18)9-17(20(25)26)24-21(27)28-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16-17H,9,11H2,(H,24,27)(H,25,26)
InChIKey
IOFMDCALANJTFB-UHFFFAOYSA-N
Compound name
3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.00925 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.01653 198.6
[M+Na]+ 494.99847 207.9
[M-H]- 471.00197 207.4
[M+NH4]+ 490.04307 214.2
[M+K]+ 510.97241 196.6
[M+H-H2O]+ 455.00651 198.7
[M+HCOO]- 517.00745 211.3
[M+CH3COO]- 531.02310 209.4
[M+Na-2H]- 492.98392 198.7
[M]+ 472.00870 221.7
[M]- 472.00980 221.7
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.