CID 11747039

133860-76-1

Structural Information

Molecular Formula
C13H16ClN3
SMILES
CC(C)CNC1=C(C(=NC2=CC=CC=C21)Cl)N
InChI
InChI=1S/C13H16ClN3/c1-8(2)7-16-12-9-5-3-4-6-10(9)17-13(14)11(12)15/h3-6,8H,7,15H2,1-2H3,(H,16,17)
InChIKey
JARNINMUMFRNPS-UHFFFAOYSA-N
Compound name
2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

249.10327 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11055 156.5
[M+Na]+ 272.09249 165.3
[M-H]- 248.09599 159.3
[M+NH4]+ 267.13709 174.1
[M+K]+ 288.06643 159.7
[M+H-H2O]+ 232.10053 150.0
[M+HCOO]- 294.10147 174.1
[M+CH3COO]- 308.11712 200.7
[M+Na-2H]- 270.07794 161.7
[M]+ 249.10272 157.4
[M]- 249.10382 157.4
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