CID 488877

(4,7-difluoro-indan-1-yl)-(4-imidazol-1-yl-6-methyl-5-nitro-pyrimidin-2-yl)-amine

Structural Information

Molecular Formula
C17H14F2N6O2
SMILES
CC1=C(C(=NC(=N1)NC2CCC3=C(C=CC(=C23)F)F)N4C=CN=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H14F2N6O2/c1-9-15(25(26)27)16(24-7-6-20-8-24)23-17(21-9)22-13-5-2-10-11(18)3-4-12(19)14(10)13/h3-4,6-8,13H,2,5H2,1H3,(H,21,22,23)
InChIKey
LEZGUXKECXTFLZ-UHFFFAOYSA-N
Compound name
N-(4,7-difluoro-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

372.11462 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12190 180.7
[M+Na]+ 395.10384 189.3
[M-H]- 371.10734 185.6
[M+NH4]+ 390.14844 190.8
[M+K]+ 411.07778 178.9
[M+H-H2O]+ 355.11188 172.9
[M+HCOO]- 417.11282 199.7
[M+CH3COO]- 431.12847 214.5
[M+Na-2H]- 393.08929 183.9
[M]+ 372.11407 177.5
[M]- 372.11517 177.5
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.