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]+ 407.142376 201.1
[M+Na]+ 429.124318 208.1
[M-H]- 405.127824 209.4
[M+NH4]+ 424.168923 212.4
[M+K]+ 445.098258 201.3
[M+H-H2O]+ 389.132360 192.7
[M+HCOO]- 451.133301 216.1
[M+CH3COO]- 465.148951 221.9
[M+Na-2H]- 427.109766 197.7
[M]+ 406.13455142 202.9
[M]- 406.13564858 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.