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

literature stripe

Patent stripe

patents stripe