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-chloro-3-pyridinyl)methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

193
Patents

185.07198 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.079256 138.5
[M+Na]+ 208.061198 146.3
[M-H]- 184.064704 140.0
[M+NH4]+ 203.105803 157.1
[M+K]+ 224.035138 142.0
[M+H-H2O]+ 168.069240 132.2
[M+HCOO]- 230.070181 158.8
[M+CH3COO]- 244.085831 185.0
[M+Na-2H]- 206.046646 145.6
[M]+ 185.07143142 138.3
[M]- 185.07252858 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