CID 2887327

303061-84-9

Structural Information

Molecular Formula
C11H11Cl3N2O3
SMILES
COC(=O)C1=CC=C(C=C1)NC(C(Cl)(Cl)Cl)NC=O
InChI
InChI=1S/C11H11Cl3N2O3/c1-19-9(18)7-2-4-8(5-3-7)16-10(15-6-17)11(12,13)14/h2-6,10,16H,1H3,(H,15,17)
InChIKey
PSRDEIZFICRWSU-UHFFFAOYSA-N
Compound name
methyl 4-[(2,2,2-trichloro-1-formamidoethyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.98352 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.990796 166.4
[M+Na]+ 346.972738 173.7
[M-H]- 322.976244 168.6
[M+NH4]+ 342.017343 181.4
[M+K]+ 362.946678 168.7
[M+H-H2O]+ 306.980780 162.7
[M+HCOO]- 368.981721 175.0
[M+CH3COO]- 382.997371 206.6
[M+Na-2H]- 344.958186 169.6
[M]+ 323.98297142 170.4
[M]- 323.98406858 170.4
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.