CID 488880

Schembl6956055

Structural Information

Molecular Formula
C17H16N6O2
SMILES
CC1=C(C(=NC(=N1)NC2CC3=CC=CC=C3C2)N4C=CN=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O2/c1-11-15(23(24)25)16(22-7-6-18-10-22)21-17(19-11)20-14-8-12-4-2-3-5-13(12)9-14/h2-7,10,14H,8-9H2,1H3,(H,19,20,21)
InChIKey
VLRDJDLRTFVNCN-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1H-inden-2-yl)-4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

336.13348 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.140756 174.4
[M+Na]+ 359.122698 181.1
[M-H]- 335.126204 181.2
[M+NH4]+ 354.167303 185.5
[M+K]+ 375.096638 171.8
[M+H-H2O]+ 319.130740 167.8
[M+HCOO]- 381.131681 195.5
[M+CH3COO]- 395.147331 206.9
[M+Na-2H]- 357.108146 180.0
[M]+ 336.13293142 172.1
[M]- 336.13402858 172.1
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

patents stripe