CID 88908

21447-81-4

Structural Information

Molecular Formula
C15H21Cl2NO2
SMILES
CC1=C(C=C(C=C1)C(=O)OC(C)C)N(CCCl)CCCl
InChI
InChI=1S/C15H21Cl2NO2/c1-11(2)20-15(19)13-5-4-12(3)14(10-13)18(8-6-16)9-7-17/h4-5,10-11H,6-9H2,1-3H3
InChIKey
RBDRSDNCAYGHIW-UHFFFAOYSA-N
Compound name
propan-2-yl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.09494 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10222 171.3
[M+Na]+ 340.08416 183.5
[M+NH4]+ 335.12876 178.9
[M+K]+ 356.05810 176.3
[M-H]- 316.08766 173.3
[M+Na-2H]- 338.06961 176.3
[M]+ 317.09439 174.1
[M]- 317.09549 174.1
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

No patent data available for this compound.