CID 5727345

2-(4,6-dimethylpyrimidin-2-yl)-1-(4-nitrophenyl)guanidine

Structural Information

Molecular Formula
C13H14N6O2
SMILES
CC1=CC(=NC(=N1)/N=C(\N)/NC2=CC=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C13H14N6O2/c1-8-7-9(2)16-13(15-8)18-12(14)17-10-3-5-11(6-4-10)19(20)21/h3-7H,1-2H3,(H3,14,15,16,17,18)
InChIKey
GOGHFTYJXGYYJM-UHFFFAOYSA-N
Compound name
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-nitrophenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

286.11783 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12511 161.8
[M+Na]+ 309.10705 167.8
[M-H]- 285.11055 167.4
[M+NH4]+ 304.15165 173.4
[M+K]+ 325.08099 160.4
[M+H-H2O]+ 269.11509 156.3
[M+HCOO]- 331.11603 188.0
[M+CH3COO]- 345.13168 204.4
[M+Na-2H]- 307.09250 169.9
[M]+ 286.11728 158.6
[M]- 286.11838 158.6
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

No patent data available for this compound.