CID 488881

(1r,2s)-1-[[4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-yl]amino]indan-2-ol

Structural Information

Molecular Formula
C18H18N6O3
SMILES
CC1=C(C(=NC(=N1)N[C@H]2[C@H](CC3=CC=CC=C23)O)N4C=CN=C4C)[N+](=O)[O-]
InChI
InChI=1S/C18H18N6O3/c1-10-16(24(26)27)17(23-8-7-19-11(23)2)22-18(20-10)21-15-13-6-4-3-5-12(13)9-14(15)25/h3-8,14-15,25H,9H2,1-2H3,(H,20,21,22)/t14-,15+/m0/s1
InChIKey
QCXWIYNRSKKCTG-LSDHHAIUSA-N
Compound name
(1R,2S)-1-[[4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.14404 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15132 183.1
[M+Na]+ 389.13326 190.2
[M-H]- 365.13676 189.3
[M+NH4]+ 384.17786 192.7
[M+K]+ 405.10720 180.6
[M+H-H2O]+ 349.14130 177.2
[M+HCOO]- 411.14224 202.4
[M+CH3COO]- 425.15789 211.9
[M+Na-2H]- 387.11871 186.8
[M]+ 366.14349 181.5
[M]- 366.14459 181.5
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.