CID 45054299

4-((2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl)phenyl 4-tert-butylbenzoate

Structural Information

Molecular Formula
C21H20N2O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=C/3\C(=O)N=C(S3)N
InChI
InChI=1S/C21H20N2O3S/c1-21(2,3)15-8-6-14(7-9-15)19(25)26-16-10-4-13(5-11-16)12-17-18(24)23-20(22)27-17/h4-12H,1-3H3,(H2,22,23,24)/b17-12+
InChIKey
UPYOSOWMTADNOX-SFQUDFHCSA-N
Compound name
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.11948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.12676 191.8
[M+Na]+ 403.10870 203.3
[M+NH4]+ 398.15330 198.0
[M+K]+ 419.08264 197.1
[M-H]- 379.11220 196.0
[M+Na-2H]- 401.09415 198.4
[M]+ 380.11893 195.0
[M]- 380.12003 195.0
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.