CID 6051533

Nsc689149

Structural Information

Molecular Formula
C24H21FO3S
SMILES
CC\1=C(C2=C(/C1=C/C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)OCCC#C
InChI
InChI=1S/C24H21FO3S/c1-4-5-12-28-24(26)15-22-16(2)21(20-11-8-18(25)14-23(20)22)13-17-6-9-19(10-7-17)29(3)27/h1,6-11,13-14H,5,12,15H2,2-3H3/b21-13+
InChIKey
WNBOCPPZOTXHHM-FYJGNVAPSA-N
Compound name
but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.11954 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12682 205.9
[M+Na]+ 431.10876 217.5
[M-H]- 407.11226 210.4
[M+NH4]+ 426.15336 218.7
[M+K]+ 447.08270 207.8
[M+H-H2O]+ 391.11680 192.3
[M+HCOO]- 453.11774 215.2
[M+CH3COO]- 467.13339 227.4
[M+Na-2H]- 429.09421 199.5
[M]+ 408.11899 205.3
[M]- 408.12009 205.3
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.