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 154.5
[M+Na]+ 287.02092 163.3
[M-H]- 263.02442 156.8
[M+NH4]+ 282.06552 164.0
[M+K]+ 302.99486 163.0
[M+H-H2O]+ 247.02896 142.6
[M+HCOO]- 309.02990 166.7
[M+CH3COO]- 323.04555 194.4
[M+Na-2H]- 285.00637 151.6
[M]+ 264.03115 166.2
[M]- 264.03225 166.2
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