CID 63547880

1071763-85-3

Structural Information

Molecular Formula
C9H13N3
SMILES
C1CCC2=CN=C(N=C2CC1)N
InChI
InChI=1S/C9H13N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h6H,1-5H2,(H2,10,11,12)
InChIKey
WRTPXRVXSLDXBJ-UHFFFAOYSA-N
Compound name
6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

163.11095 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.11823 131.7
[M+Na]+ 186.10017 137.5
[M-H]- 162.10367 134.0
[M+NH4]+ 181.14477 149.2
[M+K]+ 202.07411 138.8
[M+H-H2O]+ 146.10821 124.2
[M+HCOO]- 208.10915 150.7
[M+CH3COO]- 222.12480 143.5
[M+Na-2H]- 184.08562 139.6
[M]+ 163.11040 124.6
[M]- 163.11150 124.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe