CID 63350898

4-chloro-5h,6h,7h,8h,9h-cyclohepta[d]pyrimidine

Structural Information

Molecular Formula
C9H11ClN2
SMILES
C1CCC2=C(CC1)N=CN=C2Cl
InChI
InChI=1S/C9H11ClN2/c10-9-7-4-2-1-3-5-8(7)11-6-12-9/h6H,1-5H2
InChIKey
NGAFCKBFBZWLMN-UHFFFAOYSA-N
Compound name
4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

182.06108 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06836 132.5
[M+Na]+ 205.05030 140.4
[M-H]- 181.05380 134.7
[M+NH4]+ 200.09490 150.6
[M+K]+ 221.02424 140.2
[M+H-H2O]+ 165.05834 125.3
[M+HCOO]- 227.05928 146.6
[M+CH3COO]- 241.07493 144.7
[M+Na-2H]- 203.03575 140.5
[M]+ 182.06053 128.5
[M]- 182.06163 128.5
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