CID 6450653

2-(2-(4-chlorophenyl)ethenyl)-4-(4-methylphenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C20H16ClNO2S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)/C=C/C3=CC=C(C=C3)Cl)CC(=O)O
InChI
InChI=1S/C20H16ClNO2S/c1-13-2-7-15(8-3-13)20-17(12-19(23)24)25-18(22-20)11-6-14-4-9-16(21)10-5-14/h2-11H,12H2,1H3,(H,23,24)/b11-6+
InChIKey
JRMSPXVQERPQOF-IZZDOVSWSA-N
Compound name
2-[2-[(E)-2-(4-chlorophenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.05902 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06630 186.1
[M+Na]+ 392.04824 196.0
[M-H]- 368.05174 194.2
[M+NH4]+ 387.09284 200.0
[M+K]+ 408.02218 187.5
[M+H-H2O]+ 352.05628 178.8
[M+HCOO]- 414.05722 198.2
[M+CH3COO]- 428.07287 196.8
[M+Na-2H]- 390.03369 183.2
[M]+ 369.05847 191.1
[M]- 369.05957 191.1
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.