CID 488879

N-(4,7-difluoroindan-1-yl)-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine

Structural Information

Molecular Formula
C18H16F2N6O2
SMILES
CC1=C(C(=NC(=N1)NC2CCC3=C(C=CC(=C23)F)F)N4C=CN=C4C)[N+](=O)[O-]
InChI
InChI=1S/C18H16F2N6O2/c1-9-16(26(27)28)17(25-8-7-21-10(25)2)24-18(22-9)23-14-6-3-11-12(19)4-5-13(20)15(11)14/h4-5,7-8,14H,3,6H2,1-2H3,(H,22,23,24)
InChIKey
WRYVMNKZNJZKFN-UHFFFAOYSA-N
Compound name
N-(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13028 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.13756 186.6
[M+Na]+ 409.11950 195.5
[M-H]- 385.12300 191.6
[M+NH4]+ 404.16410 196.4
[M+K]+ 425.09344 184.9
[M+H-H2O]+ 369.12754 178.9
[M+HCOO]- 431.12848 205.1
[M+CH3COO]- 445.14413 218.6
[M+Na-2H]- 407.10495 188.5
[M]+ 386.12973 184.0
[M]- 386.13083 184.0
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.