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 209.7
[M+Na]+ 475.16827 213.4
[M-H]- 451.17177 216.6
[M+NH4]+ 470.21287 219.8
[M+K]+ 491.14221 209.8
[M+H-H2O]+ 435.17631 198.1
[M+HCOO]- 497.17725 229.4
[M+CH3COO]- 511.19290 248.4
[M+Na-2H]- 473.15372 210.7
[M]+ 452.17850 214.3
[M]- 452.17960 214.3
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