CID 33689

N,n-bis(2-chloroethyl)-p-butoxyaniline

Structural Information

Molecular Formula
C14H21Cl2NO
SMILES
CCCCOC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C14H21Cl2NO/c1-2-3-12-18-14-6-4-13(5-7-14)17(10-8-15)11-9-16/h4-7H,2-3,8-12H2,1H3
InChIKey
FCMYHWFGMCDHDW-UHFFFAOYSA-N
Compound name
4-butoxy-N,N-bis(2-chloroethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

289.1 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.10728 166.7
[M+Na]+ 312.08922 173.4
[M-H]- 288.09272 170.1
[M+NH4]+ 307.13382 184.2
[M+K]+ 328.06316 168.4
[M+H-H2O]+ 272.09726 161.0
[M+HCOO]- 334.09820 181.6
[M+CH3COO]- 348.11385 205.9
[M+Na-2H]- 310.07467 169.6
[M]+ 289.09945 173.8
[M]- 289.10055 173.8
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.