CID 77807

4-[butyl(2-chloroethyl)amino]benzaldehyde

Structural Information

Molecular Formula
C13H18ClNO
SMILES
CCCCN(CCCl)C1=CC=C(C=C1)C=O
InChI
InChI=1S/C13H18ClNO/c1-2-3-9-15(10-8-14)13-6-4-12(11-16)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKey
LYOQXOPZIYLCTJ-UHFFFAOYSA-N
Compound name
4-[butyl(2-chloroethyl)amino]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

239.1077 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.114976 154.8
[M+Na]+ 262.096918 161.8
[M-H]- 238.100424 159.2
[M+NH4]+ 257.141523 173.9
[M+K]+ 278.070858 158.1
[M+H-H2O]+ 222.104960 148.8
[M+HCOO]- 284.105901 175.4
[M+CH3COO]- 298.121551 197.8
[M+Na-2H]- 260.082366 159.2
[M]+ 239.10715142 159.9
[M]- 239.10824858 159.9
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