CID 58442311

3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylic acid

Structural Information

Molecular Formula
C7H3F6N3O2
SMILES
C1(=C(N=C(C(=N1)C(F)(F)F)C(F)(F)F)N)C(=O)O
InChI
InChI=1S/C7H3F6N3O2/c8-6(9,10)2-3(7(11,12)13)16-4(14)1(15-2)5(17)18/h(H2,14,16)(H,17,18)
InChIKey
DBWBMMNUZQOCJD-UHFFFAOYSA-N
Compound name
3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

275.01294 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.020216 150.5
[M+Na]+ 298.002158 161.3
[M-H]- 274.005664 143.2
[M+NH4]+ 293.046763 163.0
[M+K]+ 313.976098 157.5
[M+H-H2O]+ 258.010200 139.3
[M+HCOO]- 320.011141 161.9
[M+CH3COO]- 334.026791 196.5
[M+Na-2H]- 295.987606 153.3
[M]+ 275.01239142 141.0
[M]- 275.01348858 141.0
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