CID 66372538

1508208-26-1

Structural Information

Molecular Formula
C21H18N2O4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCC4=NC(=CS4)C(=O)O
InChI
InChI=1S/C21H18N2O4S/c24-20(25)18-12-28-19(23-18)9-10-22-21(26)27-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17H,9-11H2,(H,22,26)(H,24,25)
InChIKey
NEYKGMWFAPTGND-UHFFFAOYSA-N
Compound name
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.09872 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10600 191.8
[M+Na]+ 417.08794 198.9
[M-H]- 393.09144 198.3
[M+NH4]+ 412.13254 206.8
[M+K]+ 433.06188 194.1
[M+H-H2O]+ 377.09598 185.3
[M+HCOO]- 439.09692 207.5
[M+CH3COO]- 453.11257 201.5
[M+Na-2H]- 415.07339 191.4
[M]+ 394.09817 197.5
[M]- 394.09927 197.5
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.