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

literature stripe

Patent stripe

patents stripe