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]+ 262.07418 156.2
[M+Na]+ 284.05612 165.2
[M-H]- 260.05962 161.8
[M+NH4]+ 279.10072 171.4
[M+K]+ 300.03006 161.1
[M+H-H2O]+ 244.06416 147.5
[M+HCOO]- 306.06510 174.6
[M+CH3COO]- 320.08075 200.0
[M+Na-2H]- 282.04157 161.6
[M]+ 261.06635 159.5
[M]- 261.06745 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