CID 16728968

Chembl234453

Structural Information

Molecular Formula
C16H22N6O2
SMILES
CC1=C(C(=NC(=N1)NCC2CCCCC2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C16H22N6O2/c1-11-14(22(23)24)15(21-9-8-17-12(21)2)20-16(19-11)18-10-13-6-4-3-5-7-13/h8-9,13H,3-7,10H2,1-2H3,(H,18,19,20)
InChIKey
KSFVHWPGAFZKSU-UHFFFAOYSA-N
Compound name
N-(cyclohexylmethyl)-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

330.18042 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.18770 177.3
[M+Na]+ 353.16964 181.8
[M-H]- 329.17314 181.8
[M+NH4]+ 348.21424 186.0
[M+K]+ 369.14358 173.0
[M+H-H2O]+ 313.17768 170.1
[M+HCOO]- 375.17862 195.4
[M+CH3COO]- 389.19427 206.8
[M+Na-2H]- 351.15509 181.2
[M]+ 330.17987 172.2
[M]- 330.18097 172.2
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.