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

44
Patents

275.01294 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.02022 150.5
[M+Na]+ 298.00216 161.3
[M-H]- 274.00566 143.2
[M+NH4]+ 293.04676 163.0
[M+K]+ 313.97610 157.5
[M+H-H2O]+ 258.01020 139.3
[M+HCOO]- 320.01114 161.9
[M+CH3COO]- 334.02679 196.5
[M+Na-2H]- 295.98761 153.3
[M]+ 275.01239 141.0
[M]- 275.01349 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