CID 10997737

Ec 600-261-6

Structural Information

Molecular Formula
C8H12ClN3
SMILES
C1=CC(=NC=C1CNCCN)Cl
InChI
InChI=1S/C8H12ClN3/c9-8-2-1-7(6-12-8)5-11-4-3-10/h1-2,6,11H,3-5,10H2
InChIKey
HKSZSGAPTPXYTI-UHFFFAOYSA-N
Compound name
N'-[(6-chloropyridin-3-yl)methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

191
Patents

185.07198 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.07926 138.5
[M+Na]+ 208.06120 146.3
[M-H]- 184.06470 140.0
[M+NH4]+ 203.10580 157.1
[M+K]+ 224.03514 142.0
[M+H-H2O]+ 168.06924 132.2
[M+HCOO]- 230.07018 158.8
[M+CH3COO]- 244.08583 185.0
[M+Na-2H]- 206.04665 145.6
[M]+ 185.07143 138.3
[M]- 185.07253 138.3
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