CID 137945222

2287267-84-7

Structural Information

Molecular Formula
C22H17Br2NO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=C(SC(=C4)Br)Br)C(=O)O
InChI
InChI=1S/C22H17Br2NO4S/c23-19-10-12(20(24)30-19)9-18(21(26)27)25-22(28)29-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,10,17-18H,9,11H2,(H,25,28)(H,26,27)
InChIKey
CPMIBVGPTLLQNB-UHFFFAOYSA-N
Compound name
3-(2,5-dibromothiophen-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.9245 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.93178 197.8
[M+Na]+ 571.91372 206.1
[M-H]- 547.91722 207.2
[M+NH4]+ 566.95832 212.6
[M+K]+ 587.88766 191.7
[M+H-H2O]+ 531.92176 206.0
[M+HCOO]- 593.92270 207.1
[M+CH3COO]- 607.93835 207.9
[M+Na-2H]- 569.89917 197.4
[M]+ 548.92395 234.9
[M]- 548.92505 234.9
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.