CID 439786

Heteropyrithiamine

Structural Information

Molecular Formula
C11H13N4
SMILES
CC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2
InChI
InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1
InChIKey
SPQICHFDXHERAC-UHFFFAOYSA-N
Compound name
2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

201.11403 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.12131 145.5
[M+Na]+ 224.10325 154.4
[M-H]- 200.10675 148.4
[M+NH4]+ 219.14785 159.9
[M+K]+ 240.07719 144.5
[M+H-H2O]+ 184.11129 138.9
[M+HCOO]- 246.11223 167.0
[M+CH3COO]- 260.12788 181.0
[M+Na-2H]- 222.08870 155.8
[M]+ 201.11348 142.9
[M]- 201.11458 142.9
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

No patent data available for this compound.