CID 488914

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

Structural Information

Molecular Formula
C19H18F2N6O2
SMILES
CCC1=NC=CN1C2=NC(=NC(=C2[N+](=O)[O-])C)NC3CCC4=CC(=C(C=C34)F)F
InChI
InChI=1S/C19H18F2N6O2/c1-3-16-22-6-7-26(16)18-17(27(28)29)10(2)23-19(25-18)24-15-5-4-11-8-13(20)14(21)9-12(11)15/h6-9,15H,3-5H2,1-2H3,(H,23,24,25)
InChIKey
ZOLXBZNNOGWSMC-UHFFFAOYSA-N
Compound name
N-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-4-(2-ethylimidazol-1-yl)-6-methyl-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.14594 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15322 191.1
[M+Na]+ 423.13516 199.5
[M-H]- 399.13866 196.0
[M+NH4]+ 418.17976 200.3
[M+K]+ 439.10910 188.7
[M+H-H2O]+ 383.14320 183.2
[M+HCOO]- 445.14414 209.3
[M+CH3COO]- 459.15979 221.4
[M+Na-2H]- 421.12061 192.5
[M]+ 400.14539 188.8
[M]- 400.14649 188.8
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.