CID 474498

(2e)-3-[4-(3-methylpentoxy)phenyl]-2-[4-(3-methylpentoxy)phenyl]imino-thiazolidin-4-one

Structural Information

Molecular Formula
C27H36N2O3S
SMILES
CCC(C)CCOC1=CC=C(C=C1)N=C2N(C(=O)CS2)C3=CC=C(C=C3)OCCC(C)CC
InChI
InChI=1S/C27H36N2O3S/c1-5-20(3)15-17-31-24-11-7-22(8-12-24)28-27-29(26(30)19-33-27)23-9-13-25(14-10-23)32-18-16-21(4)6-2/h7-14,20-21H,5-6,15-19H2,1-4H3
InChIKey
WQPACXOUMNKAJI-UHFFFAOYSA-N
Compound name
3-[4-(3-methylpentoxy)phenyl]-2-[4-(3-methylpentoxy)phenyl]imino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

468.24466 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25194 218.5
[M+Na]+ 491.23388 221.5
[M-H]- 467.23738 226.9
[M+NH4]+ 486.27848 227.7
[M+K]+ 507.20782 216.3
[M+H-H2O]+ 451.24192 208.2
[M+HCOO]- 513.24286 232.8
[M+CH3COO]- 527.25851 240.5
[M+Na-2H]- 489.21933 211.6
[M]+ 468.24411 224.4
[M]- 468.24521 224.4
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.