CID 132398565

2172256-21-0

Structural Information

Molecular Formula
C21H17NO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC4=C(SC=C4)C(=O)O
InChI
InChI=1S/C21H17NO4S/c23-20(24)19-13(9-10-27-19)11-22-21(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18H,11-12H2,(H,22,25)(H,23,24)
InChIKey
AIUJPXQJUCSXRB-UHFFFAOYSA-N
Compound name
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.08783 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.095106 188.9
[M+Na]+ 402.077048 196.1
[M-H]- 378.080554 196.8
[M+NH4]+ 397.121653 205.9
[M+K]+ 418.050988 191.3
[M+H-H2O]+ 362.085090 183.3
[M+HCOO]- 424.086031 205.8
[M+CH3COO]- 438.101681 199.3
[M+Na-2H]- 400.062496 188.5
[M]+ 379.08728142 194.2
[M]- 379.08837858 194.2
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.