CID 14010626

N-(4,6-dimethylpyrimidin-2-yl)-n-phenylcarbamoyl chloride

Structural Information

Molecular Formula
C13H12ClN3O
SMILES
CC1=CC(=NC(=N1)N(C2=CC=CC=C2)C(=O)Cl)C
InChI
InChI=1S/C13H12ClN3O/c1-9-8-10(2)16-13(15-9)17(12(14)18)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
NQWPMMGOXPNSLD-UHFFFAOYSA-N
Compound name
N-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

261.0669 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.074176 156.2
[M+Na]+ 284.056118 165.2
[M-H]- 260.059624 161.8
[M+NH4]+ 279.100723 171.4
[M+K]+ 300.030058 161.1
[M+H-H2O]+ 244.064160 147.5
[M+HCOO]- 306.065101 174.6
[M+CH3COO]- 320.080751 200.0
[M+Na-2H]- 282.041566 161.6
[M]+ 261.06635142 159.5
[M]- 261.06744858 159.5
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

patents stripe