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]+ 337.14076 174.4
[M+Na]+ 359.12270 181.1
[M-H]- 335.12620 181.2
[M+NH4]+ 354.16730 185.5
[M+K]+ 375.09664 171.8
[M+H-H2O]+ 319.13074 167.8
[M+HCOO]- 381.13168 195.5
[M+CH3COO]- 395.14733 206.9
[M+Na-2H]- 357.10815 180.0
[M]+ 336.13293 172.1
[M]- 336.13403 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