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 171.7
[M+Na]+ 340.08416 178.8
[M-H]- 316.08766 175.8
[M+NH4]+ 335.12876 188.3
[M+K]+ 356.05810 174.6
[M+H-H2O]+ 300.09220 166.6
[M+HCOO]- 362.09314 185.1
[M+CH3COO]- 376.10879 212.1
[M+Na-2H]- 338.06961 171.4
[M]+ 317.09439 179.3
[M]- 317.09549 179.3
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

No patent data available for this compound.