CID 45789610

3-ethynylpyrazin-2-amine

Structural Information

Molecular Formula
C6H5N3
SMILES
C#CC1=NC=CN=C1N
InChI
InChI=1S/C6H5N3/c1-2-5-6(7)9-4-3-8-5/h1,3-4H,(H2,7,9)
InChIKey
JIXOVARXVOUXKF-UHFFFAOYSA-N
Compound name
3-ethynylpyrazin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

119.04835 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.055626 122.0
[M+Na]+ 142.037568 132.5
[M-H]- 118.041074 120.9
[M+NH4]+ 137.082173 138.8
[M+K]+ 158.011508 129.6
[M+H-H2O]+ 102.045610 108.8
[M+HCOO]- 164.046551 139.2
[M+CH3COO]- 178.062201 180.4
[M+Na-2H]- 140.023016 129.1
[M]+ 119.04780142 114.3
[M]- 119.04889858 114.3
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