CID 1528772

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

Structural Information

Molecular Formula
C22H22N2O4S
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=C/3\C(=O)N=C(S3)N)OC
InChI
InChI=1S/C22H22N2O4S/c1-22(2,3)15-8-6-14(7-9-15)20(26)28-16-10-5-13(11-17(16)27-4)12-18-19(25)24-21(23)29-18/h5-12H,1-4H3,(H2,23,24,25)/b18-12+
InChIKey
CLUMOZVBSZRNOI-LDADJPATSA-N
Compound name
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.13004 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.13732 199.5
[M+Na]+ 433.11926 210.6
[M+NH4]+ 428.16386 204.9
[M+K]+ 449.09320 205.0
[M-H]- 409.12276 203.2
[M+Na-2H]- 431.10471 205.2
[M]+ 410.12949 202.5
[M]- 410.13059 202.5
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.