CID 17998020

2-(1h-1,2,4-triazol-1-yl)pyrimidine

Structural Information

Molecular Formula
C6H5N5
SMILES
C1=CN=C(N=C1)N2C=NC=N2
InChI
InChI=1S/C6H5N5/c1-2-8-6(9-3-1)11-5-7-4-10-11/h1-5H
InChIKey
PUGWTWQIZUJSGD-UHFFFAOYSA-N
Compound name
2-(1,2,4-triazol-1-yl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

147.05449 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.061766 127.3
[M+Na]+ 170.043708 137.5
[M-H]- 146.047214 127.6
[M+NH4]+ 165.088313 143.1
[M+K]+ 186.017648 134.8
[M+H-H2O]+ 130.051750 117.2
[M+HCOO]- 192.052691 148.2
[M+CH3COO]- 206.068341 140.3
[M+Na-2H]- 168.029156 136.7
[M]+ 147.05394142 126.8
[M]- 147.05503858 126.8
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