CID 3021436

2,4-di(o-carboxyphenylamino)-5-bromo-6-methylpyrimidine hydrochloride

Structural Information

Molecular Formula
C19H15BrN4O4
SMILES
CC1=C(C(=NC(=N1)NC2=CC=CC=C2C(=O)O)NC3=CC=CC=C3C(=O)O)Br
InChI
InChI=1S/C19H15BrN4O4/c1-10-15(20)16(22-13-8-4-2-6-11(13)17(25)26)24-19(21-10)23-14-9-5-3-7-12(14)18(27)28/h2-9H,1H3,(H,25,26)(H,27,28)(H2,21,22,23,24)
InChIKey
PRSSVDFHVORVSO-UHFFFAOYSA-N
Compound name
2-[[5-bromo-2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.02768 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.03496 189.6
[M+Na]+ 465.01690 197.8
[M-H]- 441.02040 196.8
[M+NH4]+ 460.06150 197.5
[M+K]+ 480.99084 185.1
[M+H-H2O]+ 425.02494 184.8
[M+HCOO]- 487.02588 206.2
[M+CH3COO]- 501.04153 226.3
[M+Na-2H]- 463.00235 193.0
[M]+ 442.02713 206.9
[M]- 442.02823 206.9
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.