CID 134626

5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine

Structural Information

Molecular Formula
C12H13BrN4
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H13BrN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKey
QBWDUOPHQODKEA-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

292.03235 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.03963 157.4
[M+Na]+ 315.02157 169.4
[M-H]- 291.02507 163.8
[M+NH4]+ 310.06617 173.5
[M+K]+ 330.99551 155.9
[M+H-H2O]+ 275.02961 154.5
[M+HCOO]- 337.03055 178.0
[M+CH3COO]- 351.04620 203.7
[M+Na-2H]- 313.00702 163.4
[M]+ 292.03180 173.7
[M]- 292.03290 173.7
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

patents stripe