CID 165441401

En300-385367

Structural Information

Molecular Formula
C27H20BrNO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(C4=CC=C(S4)C5=CC=C(C=C5)Br)C(=O)O
InChI
InChI=1S/C27H20BrNO4S/c28-17-11-9-16(10-12-17)23-13-14-24(34-23)25(26(30)31)29-27(32)33-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-14,22,25H,15H2,(H,29,32)(H,30,31)
InChIKey
BLRWWQUMOJBILG-UHFFFAOYSA-N
Compound name
2-[5-(4-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.02966 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.03694 218.0
[M+Na]+ 556.01888 226.3
[M-H]- 532.02238 230.6
[M+NH4]+ 551.06348 232.0
[M+K]+ 571.99282 214.9
[M+H-H2O]+ 516.02692 218.0
[M+HCOO]- 578.02786 231.0
[M+CH3COO]- 592.04351 227.9
[M+Na-2H]- 554.00433 216.5
[M]+ 533.02911 240.2
[M]- 533.03021 240.2
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.