CID 19384

3686-72-4

Structural Information

Molecular Formula
C17H15Cl2NO5S
SMILES
CN(C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)S(=O)(=O)C)C(=O)C(Cl)Cl
InChI
InChI=1S/C17H15Cl2NO5S/c1-20(16(21)15(18)19)12-5-7-13(8-6-12)25-17(22)11-3-9-14(10-4-11)26(2,23)24/h3-10,15H,1-2H3
InChIKey
NTOUTGFXPUCTLK-UHFFFAOYSA-N
Compound name
[4-[(2,2-dichloroacetyl)-methylamino]phenyl] 4-methylsulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0048 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.012076 184.7
[M+Na]+ 437.994018 192.0
[M-H]- 413.997524 192.9
[M+NH4]+ 433.038623 197.1
[M+K]+ 453.967958 188.1
[M+H-H2O]+ 398.002060 179.1
[M+HCOO]- 460.003001 192.5
[M+CH3COO]- 474.018651 221.6
[M+Na-2H]- 435.979466 184.8
[M]+ 415.00425142 194.1
[M]- 415.00534858 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.