CID 45054298

4-((2-imino-4-oxo-1,3-thiazolidin-5-ylidene)me)ph 3-(4-tert-butylphenyl)acrylate

Structural Information

Molecular Formula
C23H22N2O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)/C=C/C(=O)OC2=CC=C(C=C2)/C=C/3\C(=O)N=C(S3)N
InChI
InChI=1S/C23H22N2O3S/c1-23(2,3)17-9-4-15(5-10-17)8-13-20(26)28-18-11-6-16(7-12-18)14-19-21(27)25-22(24)29-19/h4-14H,1-3H3,(H2,24,25,27)/b13-8+,19-14+
InChIKey
QOIFDBXJJMGWRX-MZZBYLLYSA-N
Compound name
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1351 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.14238 201.1
[M+Na]+ 429.12432 208.1
[M-H]- 405.12782 209.4
[M+NH4]+ 424.16892 212.4
[M+K]+ 445.09826 201.3
[M+H-H2O]+ 389.13236 192.7
[M+HCOO]- 451.13330 216.1
[M+CH3COO]- 465.14895 221.9
[M+Na-2H]- 427.10977 197.7
[M]+ 406.13455 202.9
[M]- 406.13565 202.9
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.