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

13
Patents

233.07198 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.079256 149.6
[M+Na]+ 256.061198 157.9
[M-H]- 232.064704 153.1
[M+NH4]+ 251.105803 165.0
[M+K]+ 272.035138 152.1
[M+H-H2O]+ 216.069240 140.9
[M+HCOO]- 278.070181 168.3
[M+CH3COO]- 292.085831 161.5
[M+Na-2H]- 254.046646 158.1
[M]+ 233.07143142 150.6
[M]- 233.07252858 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