CID 49763030

1268882-43-4

Structural Information

Molecular Formula
C8H8N2O2
SMILES
C1[C@H]2[C@@H]1C3=C(C2)C(=NN3)C(=O)O
InChI
InChI=1S/C8H8N2O2/c11-8(12)7-5-2-3-1-4(3)6(5)9-10-7/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1
InChIKey
CUTZNERBKDMLAP-QWWZWVQMSA-N
Compound name
(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

46
Patents

164.05858 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06586 137.4
[M+Na]+ 187.04780 149.3
[M-H]- 163.05130 139.0
[M+NH4]+ 182.09240 154.9
[M+K]+ 203.02174 143.8
[M+H-H2O]+ 147.05584 132.2
[M+HCOO]- 209.05678 155.7
[M+CH3COO]- 223.07243 150.1
[M+Na-2H]- 185.03325 141.0
[M]+ 164.05803 139.3
[M]- 164.05913 139.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe