CID 3057829

5-thiazoleacetic acid, 2-(p-chlorobenzylamino)-4-(p-chlorophenyl)-, methyl ester

Structural Information

Molecular Formula
C19H16Cl2N2O2S
SMILES
COC(=O)CC1=C(N=C(S1)NCC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H16Cl2N2O2S/c1-25-17(24)10-16-18(13-4-8-15(21)9-5-13)23-19(26-16)22-11-12-2-6-14(20)7-3-12/h2-9H,10-11H2,1H3,(H,22,23)
InChIKey
LILLJXJIKLJADK-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylamino]-1,3-thiazol-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.03094 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.03822 193.7
[M+Na]+ 429.02016 209.0
[M+NH4]+ 424.06476 202.0
[M+K]+ 444.99410 199.2
[M-H]- 405.02366 199.6
[M+Na-2H]- 427.00561 202.3
[M]+ 406.03039 198.7
[M]- 406.03149 198.7
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.