CID 3796389

Nsc11049

Structural Information

Molecular Formula
C16H22ClN3
SMILES
CCN(CC)CCNC1=C2C=CC(=CC2=NC=C1C)Cl
InChI
InChI=1S/C16H22ClN3/c1-4-20(5-2)9-8-18-16-12(3)11-19-15-10-13(17)6-7-14(15)16/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKey
SBBMENYDDCDCRR-UHFFFAOYSA-N
Compound name
N-(7-chloro-3-methylquinolin-4-yl)-N',N'-diethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

291.15024 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15752 169.9
[M+Na]+ 314.13946 177.7
[M-H]- 290.14296 174.0
[M+NH4]+ 309.18406 186.7
[M+K]+ 330.11340 172.6
[M+H-H2O]+ 274.14750 162.2
[M+HCOO]- 336.14844 188.6
[M+CH3COO]- 350.16409 212.7
[M+Na-2H]- 312.12491 174.9
[M]+ 291.14969 174.7
[M]- 291.15079 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe