CID 3041576

54413-44-4

Structural Information

Molecular Formula
C11H9ClN4O2
SMILES
C1=CC=C(C=C1)CNC2=C(C(=NC=N2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H9ClN4O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14,15)
InChIKey
ASOXKHIUELNIFG-UHFFFAOYSA-N
Compound name
N-benzyl-6-chloro-5-nitropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

264.0414 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.04868 154.1
[M+Na]+ 287.03062 161.6
[M-H]- 263.03412 158.0
[M+NH4]+ 282.07522 167.3
[M+K]+ 303.00456 152.7
[M+H-H2O]+ 247.03866 150.0
[M+HCOO]- 309.03960 174.1
[M+CH3COO]- 323.05525 190.6
[M+Na-2H]- 285.01607 163.6
[M]+ 264.04085 153.9
[M]- 264.04195 153.9
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