CID 488905

Schembl6703138

Structural Information

Molecular Formula
C18H18N6O2
SMILES
CC1=C(C(=NC(=N1)NC2CC3=CC=CC=C3C2)N4C=CN=C4C)[N+](=O)[O-]
InChI
InChI=1S/C18H18N6O2/c1-11-16(24(25)26)17(23-8-7-19-12(23)2)22-18(20-11)21-15-9-13-5-3-4-6-14(13)10-15/h3-8,15H,9-10H2,1-2H3,(H,20,21,22)
InChIKey
CBVUJDXKCFHOMK-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

350.1491 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15638 180.2
[M+Na]+ 373.13832 187.3
[M-H]- 349.14182 187.2
[M+NH4]+ 368.18292 191.0
[M+K]+ 389.11226 177.7
[M+H-H2O]+ 333.14636 173.7
[M+HCOO]- 395.14730 200.9
[M+CH3COO]- 409.16295 211.0
[M+Na-2H]- 371.12377 184.5
[M]+ 350.14855 178.6
[M]- 350.14965 178.6
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.