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 200.1
[M+Na]+ 433.11926 207.6
[M-H]- 409.12276 208.8
[M+NH4]+ 428.16386 211.3
[M+K]+ 449.09320 202.4
[M+H-H2O]+ 393.12730 191.8
[M+HCOO]- 455.12824 215.3
[M+CH3COO]- 469.14389 223.9
[M+Na-2H]- 431.10471 196.9
[M]+ 410.12949 204.1
[M]- 410.13059 204.1
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.