CID 343098

Nsc319947

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

289.08426 Da
Monoisotopic Mass

3.4
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

No patent data available for this compound.