CID 125330

3-azidopyrimethamine

Structural Information

Molecular Formula
C12H12ClN7
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=C(C(=CC=C2)Cl)N=[N+]=[N-]
InChI
InChI=1S/C12H12ClN7/c1-2-8-9(11(14)18-12(15)17-8)6-4-3-5-7(13)10(6)19-20-16/h3-5H,2H2,1H3,(H4,14,15,17,18)
InChIKey
ODARPFBQXSLFJH-UHFFFAOYSA-N
Compound name
5-(2-azido-3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

289.08426 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09154 166.5
[M+Na]+ 312.07348 175.5
[M-H]- 288.07698 172.8
[M+NH4]+ 307.11808 179.6
[M+K]+ 328.04742 165.0
[M+H-H2O]+ 272.08152 161.7
[M+HCOO]- 334.08246 191.4
[M+CH3COO]- 348.09811 209.2
[M+Na-2H]- 310.05893 174.3
[M]+ 289.08371 164.4
[M]- 289.08481 164.4
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