CID 5727345

1-(4,6-dimethyl-2-pyrimidinyl)-3-(p-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]+ 287.125106 161.8
[M+Na]+ 309.107048 167.8
[M-H]- 285.110554 167.4
[M+NH4]+ 304.151653 173.4
[M+K]+ 325.080988 160.4
[M+H-H2O]+ 269.115090 156.3
[M+HCOO]- 331.116031 188.0
[M+CH3COO]- 345.131681 204.4
[M+Na-2H]- 307.092496 169.9
[M]+ 286.11728142 158.6
[M]- 286.11837858 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.