CID 488876

N-(4-fluoroindan-1-yl)-4-imidazol-1-yl-6-methyl-5-nitro-pyrimidin-2-amine

Structural Information

Molecular Formula
C17H15FN6O2
SMILES
CC1=C(C(=NC(=N1)NC2CCC3=C2C=CC=C3F)N4C=CN=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H15FN6O2/c1-10-15(24(25)26)16(23-8-7-19-9-23)22-17(20-10)21-14-6-5-11-12(14)3-2-4-13(11)18/h2-4,7-9,14H,5-6H2,1H3,(H,20,21,22)
InChIKey
YQKXHDNWZQWAPS-UHFFFAOYSA-N
Compound name
N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.12405 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13133 177.5
[M+Na]+ 377.11327 185.2
[M-H]- 353.11677 183.4
[M+NH4]+ 372.15787 188.2
[M+K]+ 393.08721 175.3
[M+H-H2O]+ 337.12131 170.3
[M+HCOO]- 399.12225 197.6
[M+CH3COO]- 413.13790 210.7
[M+Na-2H]- 375.09872 181.9
[M]+ 354.12350 174.8
[M]- 354.12460 174.8
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.