CID 89926

22953-55-5

Structural Information

Molecular Formula
C17H16Cl2FNO2
SMILES
C1=CC(=CC(=C1)F)C(=O)OC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C17H16Cl2FNO2/c18-8-10-21(11-9-19)15-4-6-16(7-5-15)23-17(22)13-2-1-3-14(20)12-13/h1-7,12H,8-11H2
InChIKey
WNHQFWFQAJPQMC-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] 3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.0542 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.06148 177.6
[M+Na]+ 378.04342 185.3
[M-H]- 354.04692 183.2
[M+NH4]+ 373.08802 192.1
[M+K]+ 394.01736 179.4
[M+H-H2O]+ 338.05146 169.7
[M+HCOO]- 400.05240 191.5
[M+CH3COO]- 414.06805 215.3
[M+Na-2H]- 376.02887 179.2
[M]+ 355.05365 183.2
[M]- 355.05475 183.2
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.