CID 6914489

Brl 42715

Structural Information

Molecular Formula
C10H8N4O3S
SMILES
CN1C=C(N=N1)/C=C/2\[C@@H]3N(C2=O)C(=CS3)C(=O)O
InChI
InChI=1S/C10H8N4O3S/c1-13-3-5(11-12-13)2-6-8(15)14-7(10(16)17)4-18-9(6)14/h2-4,9H,1H3,(H,16,17)/b6-2-/t9-/m1/s1
InChIKey
DFFVJNWUKHDODC-MEHWWPQUSA-N
Compound name
(5R,6Z)-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

98
Patents

264.0317 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.03898 156.3
[M+Na]+ 287.02092 161.5
[M+NH4]+ 282.06552 157.7
[M+K]+ 302.99486 161.7
[M-H]- 263.02442 152.1
[M+Na-2H]- 285.00637 155.1
[M]+ 264.03115 154.6
[M]- 264.03225 154.6
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