CID 477209

4-[[2-[(5,6-dichloro-1h-benzimidazol-2-yl)amino]-6-methyl-pyrimidin-4-yl]amino]-n,n-diethyl-pentan-1-amine oxide

Structural Information

Molecular Formula
C21H29Cl2N7O
SMILES
CC[N+](CC)(CCCC(C)NC1=NC(=NC(=C1)C)NC2=NC3=CC(=C(C=C3N2)Cl)Cl)[O-]
InChI
InChI=1S/C21H29Cl2N7O/c1-5-30(31,6-2)9-7-8-13(3)24-19-10-14(4)25-20(28-19)29-21-26-17-11-15(22)16(23)12-18(17)27-21/h10-13H,5-9H2,1-4H3,(H3,24,25,26,27,28,29)
InChIKey
HNUGPZLMYGWJIY-UHFFFAOYSA-N
Compound name
4-[[2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]-6-methylpyrimidin-4-yl]amino]-N,N-diethylpentan-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.18106 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.18834 211.2
[M+Na]+ 488.17028 217.0
[M-H]- 464.17378 211.5
[M+NH4]+ 483.21488 216.8
[M+K]+ 504.14422 204.5
[M+H-H2O]+ 448.17832 205.4
[M+HCOO]- 510.17926 218.9
[M+CH3COO]- 524.19491 231.6
[M+Na-2H]- 486.15573 216.1
[M]+ 465.18051 214.0
[M]- 465.18161 214.0
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.