CID 363285

Nsc628080

Structural Information

Molecular Formula
C29H24O2S
SMILES
CC1=C(C(=C(C(=C1C2=CC=CC=C2)C(=S)C3=CC=CC=C3)OC(=O)C)C)C4=CC=CC=C4
InChI
InChI=1S/C29H24O2S/c1-19-25(22-13-7-4-8-14-22)20(2)28(31-21(3)30)27(26(19)23-15-9-5-10-16-23)29(32)24-17-11-6-12-18-24/h4-18H,1-3H3
InChIKey
ANLRMKXCSBVPGW-UHFFFAOYSA-N
Compound name
[2-(benzenecarbonothioyl)-4,6-dimethyl-3,5-diphenylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.1497 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.15698 207.9
[M+Na]+ 459.13892 214.8
[M-H]- 435.14242 220.4
[M+NH4]+ 454.18352 217.2
[M+K]+ 475.11286 207.3
[M+H-H2O]+ 419.14696 197.1
[M+HCOO]- 481.14790 223.2
[M+CH3COO]- 495.16355 216.8
[M+Na-2H]- 457.12437 204.7
[M]+ 436.14915 210.7
[M]- 436.15025 210.7
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.