CID 488912

(4-imidazol-1-yl-6-methyl-5-nitro-pyrimidin-2-yl)-(2-methoxy-1-methyl-ethyl)-amine

Structural Information

Molecular Formula
C12H16N6O3
SMILES
CC1=C(C(=NC(=N1)NC(C)COC)N2C=CN=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H16N6O3/c1-8(6-21-3)14-12-15-9(2)10(18(19)20)11(16-12)17-5-4-13-7-17/h4-5,7-8H,6H2,1-3H3,(H,14,15,16)
InChIKey
GNGYXTJHPBRTLX-UHFFFAOYSA-N
Compound name
4-imidazol-1-yl-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.1284 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13568 163.6
[M+Na]+ 315.11762 170.5
[M-H]- 291.12112 166.2
[M+NH4]+ 310.16222 174.3
[M+K]+ 331.09156 163.9
[M+H-H2O]+ 275.12566 157.9
[M+HCOO]- 337.12660 185.4
[M+CH3COO]- 351.14225 199.5
[M+Na-2H]- 313.10307 170.1
[M]+ 292.12785 164.2
[M]- 292.12895 164.2
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.