CID 4146712

331461-00-8

Structural Information

Molecular Formula
C19H12ClF2NO3S
SMILES
C1=CC(=CC=C1C=NC2=C(C=C(C=C2)F)F)OS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H12ClF2NO3S/c20-14-3-8-17(9-4-14)27(24,25)26-16-6-1-13(2-7-16)12-23-19-10-5-15(21)11-18(19)22/h1-12H
InChIKey
NOBQRQIQWUVMIH-UHFFFAOYSA-N
Compound name
[4-[(2,4-difluorophenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

407.01944 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.02672 189.4
[M+Na]+ 430.00866 200.2
[M-H]- 406.01216 198.5
[M+NH4]+ 425.05326 201.8
[M+K]+ 445.98260 192.6
[M+H-H2O]+ 390.01670 179.1
[M+HCOO]- 452.01764 203.7
[M+CH3COO]- 466.03329 221.1
[M+Na-2H]- 427.99411 191.9
[M]+ 407.01889 194.3
[M]- 407.01999 194.3
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

patents stripe