CID 132427853

2172500-53-5

Structural Information

Molecular Formula
C25H19NO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC4=C(SC5=CC=CC=C54)C(=O)O
InChI
InChI=1S/C25H19NO4S/c27-24(28)23-20(19-11-5-6-12-22(19)31-23)13-26-25(29)30-14-21-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21/h1-12,21H,13-14H2,(H,26,29)(H,27,28)
InChIKey
REWCMHGWJYHWCQ-UHFFFAOYSA-N
Compound name
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.1035 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.11078 200.8
[M+Na]+ 452.09272 209.1
[M-H]- 428.09622 209.9
[M+NH4]+ 447.13732 216.7
[M+K]+ 468.06666 203.4
[M+H-H2O]+ 412.10076 195.0
[M+HCOO]- 474.10170 217.4
[M+CH3COO]- 488.11735 210.8
[M+Na-2H]- 450.07817 201.7
[M]+ 429.10295 208.0
[M]- 429.10405 208.0
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.