CID 9588281

5-thiazoleacetic acid, 2-((o-chlorobenzylidene)amino)-4-(chlorophenyl)-, methyl ester

Structural Information

Molecular Formula
C19H14Cl2N2O2S
SMILES
COC(=O)CC1=C(N=C(S1)/N=C/C2=CC=CC=C2Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H14Cl2N2O2S/c1-25-17(24)10-16-18(12-6-8-14(20)9-7-12)23-19(26-16)22-11-13-4-2-3-5-15(13)21/h2-9,11H,10H2,1H3/b22-11+
InChIKey
JAURMCCNCKJDND-SSDVNMTOSA-N
Compound name
methyl 2-[4-(4-chlorophenyl)-2-[(E)-(2-chlorophenyl)methylideneamino]-1,3-thiazol-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.0153 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.02258 193.2
[M+Na]+ 427.00452 203.7
[M-H]- 403.00802 203.3
[M+NH4]+ 422.04912 207.2
[M+K]+ 442.97846 196.2
[M+H-H2O]+ 387.01256 185.4
[M+HCOO]- 449.01350 204.3
[M+CH3COO]- 463.02915 204.1
[M+Na-2H]- 424.98997 191.4
[M]+ 404.01475 201.8
[M]- 404.01585 201.8
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.