CID 24843857

102504-69-8

Structural Information

Molecular Formula
C13H16Cl3NO
SMILES
CC(C(=O)C1=CC=C(C=C1)Cl)N(CCCl)CCCl
InChI
InChI=1S/C13H16Cl3NO/c1-10(17(8-6-14)9-7-15)13(18)11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3
InChIKey
DFVZKXXRMRNGIZ-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)amino]-1-(4-chlorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.02975 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.03703 165.9
[M+Na]+ 330.01897 172.8
[M-H]- 306.02247 168.5
[M+NH4]+ 325.06357 182.4
[M+K]+ 345.99291 167.4
[M+H-H2O]+ 290.02701 161.5
[M+HCOO]- 352.02795 174.1
[M+CH3COO]- 366.04360 208.6
[M+Na-2H]- 328.00442 166.1
[M]+ 307.02920 171.0
[M]- 307.03030 171.0
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.