CID 16076215

Chembl239171

Structural Information

Molecular Formula
C17H21ClN4O2
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=CC=C(C=C2)OC(=O)N(C)C)Cl
InChI
InChI=1S/C17H21ClN4O2/c1-5-14-15(18)16(20-10-19-14)21-11(2)12-6-8-13(9-7-12)24-17(23)22(3)4/h6-11H,5H2,1-4H3,(H,19,20,21)
InChIKey
WQBLYIMPINYEKM-UHFFFAOYSA-N
Compound name
[4-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]phenyl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.1353 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.14258 182.0
[M+Na]+ 371.12452 188.9
[M-H]- 347.12802 187.5
[M+NH4]+ 366.16912 193.5
[M+K]+ 387.09846 185.2
[M+H-H2O]+ 331.13256 172.5
[M+HCOO]- 393.13350 199.4
[M+CH3COO]- 407.14915 220.4
[M+Na-2H]- 369.10997 183.9
[M]+ 348.13475 187.2
[M]- 348.13585 187.2
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

No patent data available for this compound.