CID 309981

Nsc212446

Structural Information

Molecular Formula
C14H18N6O2
SMILES
C1=CC(=CC=C1CCCCC2=C(N=C(N=C2N)N)N)[N+](=O)[O-]
InChI
InChI=1S/C14H18N6O2/c15-12-11(13(16)19-14(17)18-12)4-2-1-3-9-5-7-10(8-6-9)20(21)22/h5-8H,1-4H2,(H6,15,16,17,18,19)
InChIKey
ZULTXGJBOSJYDO-UHFFFAOYSA-N
Compound name
5-[4-(4-nitrophenyl)butyl]pyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1491 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15638 166.9
[M+Na]+ 325.13832 172.8
[M-H]- 301.14182 170.2
[M+NH4]+ 320.18292 177.0
[M+K]+ 341.11226 163.8
[M+H-H2O]+ 285.14636 161.6
[M+HCOO]- 347.14730 190.8
[M+CH3COO]- 361.16295 206.5
[M+Na-2H]- 323.12377 172.6
[M]+ 302.14855 162.2
[M]- 302.14965 162.2
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

No patent data available for this compound.