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
1
Annotation Hits

0
References

33
Patents

184.01518 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02246 134.7
[M+Na]+ 207.00440 146.7
[M-H]- 183.00790 134.4
[M+NH4]+ 202.04900 150.2
[M+K]+ 222.97834 142.5
[M+H-H2O]+ 167.01244 121.9
[M+HCOO]- 229.01338 149.4
[M+CH3COO]- 243.02903 192.1
[M+Na-2H]- 204.98985 140.8
[M]+ 184.01463 130.0
[M]- 184.01573 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