CID 5481599

N2-(6-chloro-4-nitro-1h-benzimidazol-2-yl)-n4-(1-ethyl-3-piperidyl)-6-methyl-pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C19H23ClN8O2
SMILES
CCN1CCCC(C1)NC2=NC(=NC(=C2)C)NC3=NC4=C(N3)C=C(C=C4[N+](=O)[O-])Cl
InChI
InChI=1S/C19H23ClN8O2/c1-3-27-6-4-5-13(10-27)22-16-7-11(2)21-18(24-16)26-19-23-14-8-12(20)9-15(28(29)30)17(14)25-19/h7-9,13H,3-6,10H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKey
WNNJPJNNJOBAGB-UHFFFAOYSA-N
Compound name
2-N-(6-chloro-4-nitro-1H-benzimidazol-2-yl)-4-N-(1-ethylpiperidin-3-yl)-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.16324 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17052 198.1
[M+Na]+ 453.15246 203.6
[M-H]- 429.15596 201.2
[M+NH4]+ 448.19706 202.3
[M+K]+ 469.12640 191.6
[M+H-H2O]+ 413.16050 190.4
[M+HCOO]- 475.16144 209.5
[M+CH3COO]- 489.17709 224.5
[M+Na-2H]- 451.13791 203.4
[M]+ 430.16269 195.2
[M]- 430.16379 195.2
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.