CID 5481597

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

Structural Information

Molecular Formula
C18H23ClN8O2
SMILES
CCN(CC)CCNC1=NC(=NC(=C1)C)NC2=NC3=C(N2)C=C(C=C3[N+](=O)[O-])Cl
InChI
InChI=1S/C18H23ClN8O2/c1-4-26(5-2)7-6-20-15-8-11(3)21-17(23-15)25-18-22-13-9-12(19)10-14(27(28)29)16(13)24-18/h8-10H,4-7H2,1-3H3,(H3,20,21,22,23,24,25)
InChIKey
OSUGLGZOANNSQQ-UHFFFAOYSA-N
Compound name
2-N-(6-chloro-4-nitro-1H-benzimidazol-2-yl)-4-N-[2-(diethylamino)ethyl]-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.16324 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17052 195.2
[M+Na]+ 441.15246 201.5
[M-H]- 417.15596 198.5
[M+NH4]+ 436.19706 202.2
[M+K]+ 457.12640 191.3
[M+H-H2O]+ 401.16050 188.8
[M+HCOO]- 463.16144 213.0
[M+CH3COO]- 477.17709 228.3
[M+Na-2H]- 439.13791 202.3
[M]+ 418.16269 198.2
[M]- 418.16379 198.2
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.