CID 343093

Nsc382046

Structural Information

Molecular Formula
C19H19N5O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)CC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H19N5O2/c1-2-15-17(18(20)23-19(21)22-15)14-9-8-13(16(11-14)24(25)26)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H4,20,21,22,23)
InChIKey
AGEVNTXDTUYAHG-UHFFFAOYSA-N
Compound name
5-(4-benzyl-3-nitrophenyl)-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

349.15387 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.16115 182.8
[M+Na]+ 372.14309 189.1
[M-H]- 348.14659 189.5
[M+NH4]+ 367.18769 191.0
[M+K]+ 388.11703 178.6
[M+H-H2O]+ 332.15113 176.0
[M+HCOO]- 394.15207 205.6
[M+CH3COO]- 408.16772 214.2
[M+Na-2H]- 370.12854 188.0
[M]+ 349.15332 179.2
[M]- 349.15442 179.2
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