CID 6439428

140646-80-6

Structural Information

Molecular Formula
C22H28N2O3S
SMILES
CCC(CC)(CC(=O)NC1=CC=CC(=C1)/C=C/C2=NC(=CS2)C(C)C)C(=O)O
InChI
InChI=1S/C22H28N2O3S/c1-5-22(6-2,21(26)27)13-19(25)23-17-9-7-8-16(12-17)10-11-20-24-18(14-28-20)15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,23,25)(H,26,27)/b11-10+
InChIKey
PGLNVMJTDKEOBE-ZHACJKMWSA-N
Compound name
2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

40
Patents

400.18207 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.189346 200.3
[M+Na]+ 423.171288 203.9
[M-H]- 399.174794 203.8
[M+NH4]+ 418.215893 211.1
[M+K]+ 439.145228 198.8
[M+H-H2O]+ 383.179330 192.4
[M+HCOO]- 445.180271 212.4
[M+CH3COO]- 459.195921 222.0
[M+Na-2H]- 421.156736 195.9
[M]+ 400.18152142 203.7
[M]- 400.18261858 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe