CID 3061204

78850-51-8

Structural Information

Molecular Formula
C22H27ClF2N4O2
SMILES
CN(C)CCCC(CNC(=O)N(CCCl)N=O)(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F
InChI
InChI=1S/C22H27ClF2N4O2/c1-28(2)14-3-12-22(17-4-8-19(24)9-5-17,18-6-10-20(25)11-7-18)16-26-21(30)29(27-31)15-13-23/h4-11H,3,12-16H2,1-2H3,(H,26,30)
InChIKey
YXERUDITAZTWMU-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[5-(dimethylamino)-2,2-bis(4-fluorophenyl)pentyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

452.17905 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18633 203.4
[M+Na]+ 475.16827 211.0
[M+NH4]+ 470.21287 207.7
[M+K]+ 491.14221 204.8
[M-H]- 451.17177 205.5
[M+Na-2H]- 473.15372 209.1
[M]+ 452.17850 204.9
[M]- 452.17960 204.9
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