CID 327404

21813-35-4

Structural Information

Molecular Formula
C12H12ClN5O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H12ClN5O2/c1-2-8-10(11(14)17-12(15)16-8)6-3-4-7(13)9(5-6)18(19)20/h3-5H,2H2,1H3,(H4,14,15,16,17)
InChIKey
JUUBFXIMFOJFOF-UHFFFAOYSA-N
Compound name
5-(4-chloro-3-nitrophenyl)-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

36
Patents

293.06796 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07524 164.5
[M+Na]+ 316.05718 173.4
[M-H]- 292.06068 168.4
[M+NH4]+ 311.10178 176.6
[M+K]+ 332.03112 163.7
[M+H-H2O]+ 276.06522 160.9
[M+HCOO]- 338.06616 183.9
[M+CH3COO]- 352.08181 200.8
[M+Na-2H]- 314.04263 169.9
[M]+ 293.06741 163.2
[M]- 293.06851 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.