CID 3062483

2,4-dichloro-6-(hexahydro-1-azepinyl)-s-triazine

Structural Information

Molecular Formula
C9H12Cl2N4
SMILES
C1CCCN(CC1)C2=NC(=NC(=N2)Cl)Cl
InChI
InChI=1S/C9H12Cl2N4/c10-7-12-8(11)14-9(13-7)15-5-3-1-2-4-6-15/h1-6H2
InChIKey
ILCNAEYNPUDNHG-UHFFFAOYSA-N
Compound name
1-(4,6-dichloro-1,3,5-triazin-2-yl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

246.0439 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.051176 147.2
[M+Na]+ 269.033118 155.7
[M-H]- 245.036624 147.6
[M+NH4]+ 264.077723 159.4
[M+K]+ 285.007058 154.8
[M+H-H2O]+ 229.041160 135.0
[M+HCOO]- 291.042101 153.7
[M+CH3COO]- 305.057751 157.0
[M+Na-2H]- 267.018566 151.9
[M]+ 246.04335142 142.4
[M]- 246.04444858 142.4
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

patents stripe