CID 488916

[4-(2-ethyl-imidazol-1-yl)-6-methyl-5-nitro-pyrimidin-2-yl]-(4-fluoro-indan-1-yl)-amine

Structural Information

Molecular Formula
C19H19FN6O2
SMILES
CCC1=NC=CN1C2=NC(=NC(=C2[N+](=O)[O-])C)NC3CCC4=C3C=CC=C4F
InChI
InChI=1S/C19H19FN6O2/c1-3-16-21-9-10-25(16)18-17(26(27)28)11(2)22-19(24-18)23-15-8-7-12-13(15)5-4-6-14(12)20/h4-6,9-10,15H,3,7-8H2,1-2H3,(H,22,23,24)
InChIKey
CTBWOKBMARFYRB-UHFFFAOYSA-N
Compound name
4-(2-ethylimidazol-1-yl)-N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-6-methyl-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.15536 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16264 187.9
[M+Na]+ 405.14458 195.4
[M-H]- 381.14808 193.7
[M+NH4]+ 400.18918 197.6
[M+K]+ 421.11852 185.1
[M+H-H2O]+ 365.15262 180.6
[M+HCOO]- 427.15356 207.1
[M+CH3COO]- 441.16921 217.6
[M+Na-2H]- 403.13003 190.5
[M]+ 382.15481 186.1
[M]- 382.15591 186.1
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

No patent data available for this compound.