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]+ 183.068356 132.5
[M+Na]+ 205.050298 140.4
[M-H]- 181.053804 134.7
[M+NH4]+ 200.094903 150.6
[M+K]+ 221.024238 140.2
[M+H-H2O]+ 165.058340 125.3
[M+HCOO]- 227.059281 146.6
[M+CH3COO]- 241.074931 144.7
[M+Na-2H]- 203.035746 140.5
[M]+ 182.06053142 128.5
[M]- 182.06162858 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