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 171.4
[M+Na]+ 362.04968 178.1
[M-H]- 338.05318 171.2
[M+NH4]+ 357.09428 186.0
[M+K]+ 378.02362 172.3
[M+H-H2O]+ 322.05772 164.7
[M+HCOO]- 384.05866 180.9
[M+CH3COO]- 398.07431 210.9
[M+Na-2H]- 360.03513 172.6
[M]+ 339.05991 174.3
[M]- 339.06101 174.3
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.