CID 353752

Nsc602861

Structural Information

Molecular Formula
C25H20N2O4S
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C4(C2=O)N(C(=O)C(S4)CC(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C25H20N2O4S/c28-22(29)15-21-23(30)27(18-11-5-2-6-12-18)25(32-21)19-13-7-8-14-20(19)26(24(25)31)16-17-9-3-1-4-10-17/h1-14,21H,15-16H2,(H,28,29)
InChIKey
PBZAJLFFPIYTHM-UHFFFAOYSA-N
Compound name
2-(1'-benzyl-2',4-dioxo-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.11438 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12166 206.6
[M+Na]+ 467.10360 215.1
[M-H]- 443.10710 216.3
[M+NH4]+ 462.14820 219.5
[M+K]+ 483.07754 208.5
[M+H-H2O]+ 427.11164 198.5
[M+HCOO]- 489.11258 218.6
[M+CH3COO]- 503.12823 215.4
[M+Na-2H]- 465.08905 203.1
[M]+ 444.11383 208.6
[M]- 444.11493 208.6
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.