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]+ 247.05118 147.2
[M+Na]+ 269.03312 155.7
[M-H]- 245.03662 147.6
[M+NH4]+ 264.07772 159.4
[M+K]+ 285.00706 154.8
[M+H-H2O]+ 229.04116 135.0
[M+HCOO]- 291.04210 153.7
[M+CH3COO]- 305.05775 157.0
[M+Na-2H]- 267.01857 151.9
[M]+ 246.04335 142.4
[M]- 246.04445 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