CID 5481598

N4-(2-diethylaminoethyl)-6-methyl-n2-(4-nitro-1h-benzimidazol-2-yl)pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C18H24N8O2
SMILES
CCN(CC)CCNC1=NC(=NC(=C1)C)NC2=NC3=C(N2)C=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H24N8O2/c1-4-25(5-2)10-9-19-15-11-12(3)20-17(22-15)24-18-21-13-7-6-8-14(26(27)28)16(13)23-18/h6-8,11H,4-5,9-10H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKey
TZYVZPQYGPGDMX-UHFFFAOYSA-N
Compound name
4-N-[2-(diethylamino)ethyl]-6-methyl-2-N-(4-nitro-1H-benzimidazol-2-yl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.2022 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.20948 185.5
[M+Na]+ 407.19142 190.7
[M-H]- 383.19492 189.1
[M+NH4]+ 402.23602 192.9
[M+K]+ 423.16536 181.6
[M+H-H2O]+ 367.19946 178.6
[M+HCOO]- 429.20040 208.1
[M+CH3COO]- 443.21605 223.7
[M+Na-2H]- 405.17687 194.3
[M]+ 384.20165 186.1
[M]- 384.20275 186.1
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.