CID 488882

(4-imidazol-1-yl-6-methyl-5-nitro-pyrimidin-2-yl)-((1r,2s)-2-methoxy-indan-1-yl)-amine

Structural Information

Molecular Formula
C18H18N6O3
SMILES
CC1=C(C(=NC(=N1)N[C@H]2[C@H](CC3=CC=CC=C23)OC)N4C=CN=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H18N6O3/c1-11-16(24(25)26)17(23-8-7-19-10-23)22-18(20-11)21-15-13-6-4-3-5-12(13)9-14(15)27-2/h3-8,10,14-15H,9H2,1-2H3,(H,20,21,22)/t14-,15+/m0/s1
InChIKey
NZQYSYFLQPMUSP-LSDHHAIUSA-N
Compound name
4-imidazol-1-yl-N-[(1R,2S)-2-methoxy-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

366.14404 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15132 182.5
[M+Na]+ 389.13326 189.2
[M-H]- 365.13676 189.6
[M+NH4]+ 384.17786 192.5
[M+K]+ 405.10720 180.4
[M+H-H2O]+ 349.14130 176.0
[M+HCOO]- 411.14224 203.3
[M+CH3COO]- 425.15789 213.1
[M+Na-2H]- 387.11871 187.2
[M]+ 366.14349 182.2
[M]- 366.14459 182.2
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.