CID 20114464

902837-06-3

Structural Information

Molecular Formula
C10H14ClN3
SMILES
C1CNCCN(C1)C2=C(C=CC=N2)Cl
InChI
InChI=1S/C10H14ClN3/c11-9-3-1-5-13-10(9)14-7-2-4-12-6-8-14/h1,3,5,12H,2,4,6-8H2
InChIKey
CYHSXTLNQKPUQO-UHFFFAOYSA-N
Compound name
1-(3-chloropyridin-2-yl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.08763 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.09491 143.4
[M+Na]+ 234.07685 149.2
[M-H]- 210.08035 144.5
[M+NH4]+ 229.12145 156.9
[M+K]+ 250.05079 148.4
[M+H-H2O]+ 194.08489 133.3
[M+HCOO]- 256.08583 154.4
[M+CH3COO]- 270.10148 153.3
[M+Na-2H]- 232.06230 148.6
[M]+ 211.08708 135.7
[M]- 211.08818 135.7
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

No patent data available for this compound.