CID 492153

6-methyl-5-(2-phenylethynyl)pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C13H12N4
SMILES
CC1=C(C(=NC(=N1)N)N)C#CC2=CC=CC=C2
InChI
InChI=1S/C13H12N4/c1-9-11(12(14)17-13(15)16-9)8-7-10-5-3-2-4-6-10/h2-6H,1H3,(H4,14,15,16,17)
InChIKey
IQKWOGBTPISRIP-UHFFFAOYSA-N
Compound name
6-methyl-5-(2-phenylethynyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.1062 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11348 155.5
[M+Na]+ 247.09542 165.8
[M-H]- 223.09892 156.3
[M+NH4]+ 242.14002 168.1
[M+K]+ 263.06936 159.4
[M+H-H2O]+ 207.10346 140.6
[M+HCOO]- 269.10440 172.0
[M+CH3COO]- 283.12005 165.0
[M+Na-2H]- 245.08087 159.0
[M]+ 224.10565 146.5
[M]- 224.10675 146.5
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

No patent data available for this compound.