CID 5479796

Chembl103981

Structural Information

Molecular Formula
C20H20N6O4
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)NCC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C20H20N6O4/c1-2-14-17(18(21)25-20(22)24-14)13-7-8-15(16(9-13)26(29)30)23-10-11-3-5-12(6-4-11)19(27)28/h3-9,23H,2,10H2,1H3,(H,27,28)(H4,21,22,24,25)
InChIKey
MZSLFJYHWQGRQW-UHFFFAOYSA-N
Compound name
4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.1546 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16188 193.7
[M+Na]+ 431.14382 198.3
[M-H]- 407.14732 199.5
[M+NH4]+ 426.18842 198.3
[M+K]+ 447.11776 188.8
[M+H-H2O]+ 391.15186 186.7
[M+HCOO]- 453.15280 215.1
[M+CH3COO]- 467.16845 225.9
[M+Na-2H]- 429.12927 197.6
[M]+ 408.15405 189.7
[M]- 408.15515 189.7
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

No patent data available for this compound.