CID 3059586

P-n,n-bis(2-chloroethyl)aminophenol decanoate ester

Structural Information

Molecular Formula
C20H31Cl2NO2
SMILES
CCCCCCCCCC(=O)OC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C20H31Cl2NO2/c1-2-3-4-5-6-7-8-9-20(24)25-19-12-10-18(11-13-19)23(16-14-21)17-15-22/h10-13H,2-9,14-17H2,1H3
InChIKey
XZBHYNUHPBBJRU-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1732 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18048 195.9
[M+Na]+ 410.16242 200.1
[M-H]- 386.16592 198.4
[M+NH4]+ 405.20702 209.3
[M+K]+ 426.13636 194.1
[M+H-H2O]+ 370.17046 189.0
[M+HCOO]- 432.17140 208.4
[M+CH3COO]- 446.18705 224.5
[M+Na-2H]- 408.14787 194.5
[M]+ 387.17265 205.3
[M]- 387.17375 205.3
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