CID 22987850

2-chloro-n-(2-phenylethyl)-4-pyrimidinamine

Structural Information

Molecular Formula
C12H12ClN3
SMILES
C1=CC=C(C=C1)CCNC2=NC(=NC=C2)Cl
InChI
InChI=1S/C12H12ClN3/c13-12-15-9-7-11(16-12)14-8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,14,15,16)
InChIKey
CMNXTFABPLODRI-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-phenylethyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

233.07198 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07926 149.6
[M+Na]+ 256.06120 157.9
[M-H]- 232.06470 153.1
[M+NH4]+ 251.10580 165.0
[M+K]+ 272.03514 152.1
[M+H-H2O]+ 216.06924 140.9
[M+HCOO]- 278.07018 168.3
[M+CH3COO]- 292.08583 161.5
[M+Na-2H]- 254.04665 158.1
[M]+ 233.07143 150.6
[M]- 233.07253 150.6
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