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]+ 416.01208 184.7
[M+Na]+ 437.99402 192.0
[M-H]- 413.99752 192.9
[M+NH4]+ 433.03862 197.1
[M+K]+ 453.96796 188.1
[M+H-H2O]+ 398.00206 179.1
[M+HCOO]- 460.00300 192.5
[M+CH3COO]- 474.01865 221.6
[M+Na-2H]- 435.97947 184.8
[M]+ 415.00425 194.1
[M]- 415.00535 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.