CID 49866988

Fluoresceinylthioureido

Structural Information

Molecular Formula
C23H18N2O5S
SMILES
CCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O
InChI
InChI=1S/C23H18N2O5S/c1-2-24-23(31)25-12-3-6-15(18(9-12)22(28)29)21-16-7-4-13(26)10-19(16)30-20-11-14(27)5-8-17(20)21/h3-11,26H,2H2,1H3,(H,28,29)(H2,24,25,31)
InChIKey
VHJFQSRUDVDTEO-UHFFFAOYSA-N
Compound name
5-(ethylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

434.09363 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.10091 199.1
[M+Na]+ 457.08285 206.3
[M-H]- 433.08635 205.7
[M+NH4]+ 452.12745 207.7
[M+K]+ 473.05679 201.5
[M+H-H2O]+ 417.09089 190.5
[M+HCOO]- 479.09183 212.1
[M+CH3COO]- 493.10748 207.4
[M+Na-2H]- 455.06830 202.4
[M]+ 434.09308 202.8
[M]- 434.09418 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe