CID 214191

1-propanone, 3-(bis(2-chloroethyl)amino)-1-(4-chlorophenyl)-, hydrochloride

Structural Information

Molecular Formula
C13H16Cl3NO
SMILES
C1=CC(=CC=C1C(=O)CCN(CCCl)CCCl)Cl
InChI
InChI=1S/C13H16Cl3NO/c14-6-9-17(10-7-15)8-5-13(18)11-1-3-12(16)4-2-11/h1-4H,5-10H2
InChIKey
SKPGNUDPUYERRV-UHFFFAOYSA-N
Compound name
3-[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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.03703 166.7
[M+Na]+ 330.01897 173.8
[M-H]- 306.02247 169.1
[M+NH4]+ 325.06357 183.2
[M+K]+ 345.99291 167.9
[M+H-H2O]+ 290.02701 162.1
[M+HCOO]- 352.02795 175.7
[M+CH3COO]- 366.04360 207.8
[M+Na-2H]- 328.00442 167.9
[M]+ 307.02920 172.2
[M]- 307.03030 172.2
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.