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]+ 324.99080 166.4
[M+Na]+ 346.97274 173.7
[M-H]- 322.97624 168.6
[M+NH4]+ 342.01734 181.4
[M+K]+ 362.94668 168.7
[M+H-H2O]+ 306.98078 162.7
[M+HCOO]- 368.98172 175.0
[M+CH3COO]- 382.99737 206.6
[M+Na-2H]- 344.95819 169.6
[M]+ 323.98297 170.4
[M]- 323.98407 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.