CID 330712

104484-42-6

Structural Information

Molecular Formula
C17H22N6O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]
InChI
InChI=1S/C17H22N6O2/c1-2-12-15(16(18)21-17(19)20-12)11-6-7-13(14(10-11)23(24)25)22-8-4-3-5-9-22/h6-7,10H,2-5,8-9H2,1H3,(H4,18,19,20,21)
InChIKey
SGWVNXVUSVARKJ-UHFFFAOYSA-N
Compound name
6-ethyl-5-(3-nitro-4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

342.18042 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.18770 180.6
[M+Na]+ 365.16964 185.0
[M-H]- 341.17314 185.4
[M+NH4]+ 360.21424 187.7
[M+K]+ 381.14358 175.2
[M+H-H2O]+ 325.17768 173.6
[M+HCOO]- 387.17862 198.7
[M+CH3COO]- 401.19427 212.1
[M+Na-2H]- 363.15509 184.5
[M]+ 342.17987 172.7
[M]- 342.18097 172.7
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

No patent data available for this compound.