CID 57848

100427-81-4

Structural Information

Molecular Formula
C12H17Cl2N
SMILES
CC(C1=CC=CC=C1)N(CCCl)CCCl
InChI
InChI=1S/C12H17Cl2N/c1-11(12-5-3-2-4-6-12)15(9-7-13)10-8-14/h2-6,11H,7-10H2,1H3
InChIKey
HWSWARRLYBPFJT-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-1-phenylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

245.0738 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.08108 155.0
[M+Na]+ 268.06302 161.3
[M-H]- 244.06652 158.4
[M+NH4]+ 263.10762 173.8
[M+K]+ 284.03696 156.7
[M+H-H2O]+ 228.07106 149.7
[M+HCOO]- 290.07200 169.3
[M+CH3COO]- 304.08765 197.9
[M+Na-2H]- 266.04847 158.5
[M]+ 245.07325 159.0
[M]- 245.07435 159.0
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

patents stripe