CID 131429753

2091385-54-3

Structural Information

Molecular Formula
C23H22N2O4S
SMILES
CC1=C(SC(=N1)CCCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C23H22N2O4S/c1-14-21(22(26)27)30-20(25-14)11-6-12-24-23(28)29-13-19-17-9-4-2-7-15(17)16-8-3-5-10-18(16)19/h2-5,7-10,19H,6,11-13H2,1H3,(H,24,28)(H,26,27)
InChIKey
KMTABVSTVHQKOU-UHFFFAOYSA-N
Compound name
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.13004 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.13732 201.1
[M+Na]+ 445.11926 208.0
[M-H]- 421.12276 207.6
[M+NH4]+ 440.16386 215.2
[M+K]+ 461.09320 202.9
[M+H-H2O]+ 405.12730 194.5
[M+HCOO]- 467.12824 216.0
[M+CH3COO]- 481.14389 224.6
[M+Na-2H]- 443.10471 199.0
[M]+ 422.12949 207.8
[M]- 422.13059 207.8
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.