CID 590834

Pyrazinecarbonitrile, 3-amino-6-(chloromethyl)-, 4-oxide

Structural Information

Molecular Formula
C6H5ClN4O
SMILES
C1=C(N=C(C(=N)N1O)C#N)CCl
InChI
InChI=1S/C6H5ClN4O/c7-1-4-3-11(12)6(9)5(2-8)10-4/h3,9,12H,1H2
InChIKey
WFVMXQJFTZCDPJ-UHFFFAOYSA-N
Compound name
6-(chloromethyl)-4-hydroxy-3-iminopyrazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

184.01518 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.022456 134.7
[M+Na]+ 207.004398 146.7
[M-H]- 183.007904 134.4
[M+NH4]+ 202.049003 150.2
[M+K]+ 222.978338 142.5
[M+H-H2O]+ 167.012440 121.9
[M+HCOO]- 229.013381 149.4
[M+CH3COO]- 243.029031 192.1
[M+Na-2H]- 204.989846 140.8
[M]+ 184.01463142 130.0
[M]- 184.01572858 130.0
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