CID 583772

40127-91-1

Structural Information

Molecular Formula
C6H5ClN4
SMILES
C1=C(N=C(C(=N1)N)C#N)CCl
InChI
InChI=1S/C6H5ClN4/c7-1-4-3-10-6(9)5(2-8)11-4/h3H,1H2,(H2,9,10)
InChIKey
DFKLUMFIWPTGHP-UHFFFAOYSA-N
Compound name
3-amino-6-(chloromethyl)pyrazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

168.02028 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.027556 131.2
[M+Na]+ 191.009498 142.6
[M-H]- 167.013004 131.2
[M+NH4]+ 186.054103 147.5
[M+K]+ 206.983438 138.9
[M+H-H2O]+ 151.017540 118.0
[M+HCOO]- 213.018481 146.3
[M+CH3COO]- 227.034131 191.6
[M+Na-2H]- 188.994946 137.7
[M]+ 168.01973142 126.3
[M]- 168.02082858 126.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe