CID 53419948

Tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate

Structural Information

Molecular Formula
C11H12ClN3O2
SMILES
CC(C)(C)OC(=O)C(C#N)C1=NC=CN=C1Cl
InChI
InChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)7(6-13)8-9(12)15-5-4-14-8/h4-5,7H,1-3H3
InChIKey
MBNOANHOMYFZOS-UHFFFAOYSA-N
Compound name
tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.0618 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06908 154.6
[M+Na]+ 276.05102 164.3
[M-H]- 252.05452 155.0
[M+NH4]+ 271.09562 168.1
[M+K]+ 292.02496 161.3
[M+H-H2O]+ 236.05906 141.1
[M+HCOO]- 298.06000 165.5
[M+CH3COO]- 312.07565 203.7
[M+Na-2H]- 274.03647 158.5
[M]+ 253.06125 152.9
[M]- 253.06235 152.9
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

No patent data available for this compound.