CID 59773

3,3-difluorochlorambucil

Structural Information

Molecular Formula
C14H17Cl2F2NO2
SMILES
C1=CC(=CC=C1CC(CC(=O)O)(F)F)N(CCCl)CCCl
InChI
InChI=1S/C14H17Cl2F2NO2/c15-5-7-19(8-6-16)12-3-1-11(2-4-12)9-14(17,18)10-13(20)21/h1-4H,5-10H2,(H,20,21)
InChIKey
BUEVKJMGAZEULE-UHFFFAOYSA-N
Compound name
4-[4-[bis(2-chloroethyl)amino]phenyl]-3,3-difluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

339.06046 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.06774 169.8
[M+Na]+ 362.04968 178.8
[M+NH4]+ 357.09428 175.2
[M+K]+ 378.02362 173.0
[M-H]- 338.05318 167.6
[M+Na-2H]- 360.03513 173.4
[M]+ 339.05991 170.7
[M]- 339.06101 170.7
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.