CID 308477

6-chloro-n4-methylpyrimidine-4,5-diamine

Structural Information

Molecular Formula
C5H7ClN4
SMILES
CNC1=C(C(=NC=N1)Cl)N
InChI
InChI=1S/C5H7ClN4/c1-8-5-3(7)4(6)9-2-10-5/h2H,7H2,1H3,(H,8,9,10)
InChIKey
RIYBSFHJIOZYLD-UHFFFAOYSA-N
Compound name
6-chloro-4-N-methylpyrimidine-4,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

158.03592 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.043196 129.7
[M+Na]+ 181.025138 139.8
[M-H]- 157.028644 130.7
[M+NH4]+ 176.069743 148.4
[M+K]+ 196.999078 136.1
[M+H-H2O]+ 141.033180 123.3
[M+HCOO]- 203.034121 149.7
[M+CH3COO]- 217.049771 179.8
[M+Na-2H]- 179.010586 137.7
[M]+ 158.03537142 129.3
[M]- 158.03646858 129.3
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