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 192.2
[M+Na]+ 429.02016 201.8
[M-H]- 405.02366 200.9
[M+NH4]+ 424.06476 205.4
[M+K]+ 444.99410 194.1
[M+H-H2O]+ 389.02820 184.8
[M+HCOO]- 451.02914 201.7
[M+CH3COO]- 465.04479 202.4
[M+Na-2H]- 427.00561 190.2
[M]+ 406.03039 199.8
[M]- 406.03149 199.8
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.