CID 12523164

13784-17-3

Structural Information

Molecular Formula
C5H8N4
SMILES
CNC1=NC=NC=C1N
InChI
InChI=1S/C5H8N4/c1-7-5-4(6)2-8-3-9-5/h2-3H,6H2,1H3,(H,7,8,9)
InChIKey
KLPOQSPEGNLKIY-UHFFFAOYSA-N
Compound name
4-N-methylpyrimidine-4,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

124.0749 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.08218 123.0
[M+Na]+ 147.06412 131.5
[M-H]- 123.06762 124.0
[M+NH4]+ 142.10872 142.0
[M+K]+ 163.03806 129.7
[M+H-H2O]+ 107.07216 115.8
[M+HCOO]- 169.07310 147.7
[M+CH3COO]- 183.08875 174.8
[M+Na-2H]- 145.04957 132.4
[M]+ 124.07435 120.4
[M]- 124.07545 120.4
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

patents stripe