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]+ 225.113476 155.5
[M+Na]+ 247.095418 165.8
[M-H]- 223.098924 156.3
[M+NH4]+ 242.140023 168.1
[M+K]+ 263.069358 159.4
[M+H-H2O]+ 207.103460 140.6
[M+HCOO]- 269.104401 172.0
[M+CH3COO]- 283.120051 165.0
[M+Na-2H]- 245.080866 159.0
[M]+ 224.10565142 146.5
[M]- 224.10674858 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.