CID 459831

Chembl3694826

Structural Information

Molecular Formula
C7H13N5
SMILES
C1=CN=C(N=C1NCCCN)N
InChI
InChI=1S/C7H13N5/c8-3-1-4-10-6-2-5-11-7(9)12-6/h2,5H,1,3-4,8H2,(H3,9,10,11,12)
InChIKey
OSJDAJBEHUXALX-UHFFFAOYSA-N
Compound name
4-N-(3-aminopropyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

167.1171 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.12438 134.9
[M+Na]+ 190.10632 141.7
[M-H]- 166.10982 135.0
[M+NH4]+ 185.15092 151.5
[M+K]+ 206.08026 139.0
[M+H-H2O]+ 150.11436 126.8
[M+HCOO]- 212.11530 159.4
[M+CH3COO]- 226.13095 185.4
[M+Na-2H]- 188.09177 142.7
[M]+ 167.11655 131.3
[M]- 167.11765 131.3
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