CID 6912795

(6z)-6-[(1-methyltriazol-4-yl)methylene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₀N₄O₃S

SMILES

CN1C=C(N=N1)/C=C/2\C3N(C2=O)C(CS3)C(=O)O

InChI

InChI=1S/C10H10N4O3S/c1-13-3-5(11-12-13)2-6-8(15)14-7(10(16)17)4-18-9(6)14/h2-3,7,9H,4H2,1H3,(H,16,17)/b6-2-

InChIKey

FQJBMYMFXSDJAR-KXFIGUGUSA-N

Compound name

(6Z)-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 266.04736 Da
Monoisotopic Mass: -0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.054636	155.5
[M+Na]+	289.036578	163.4
[M-H]-	265.040084	157.4
[M+NH4]+	284.081183	164.9
[M+K]+	305.010518	163.2
[M+H-H2O]+	249.044620	143.7
[M+HCOO]-	311.045561	166.3
[M+CH3COO]-	325.061211	194.8
[M+Na-2H]-	287.022026	151.8
[M]+	266.04681142	165.9
[M]-	266.04790858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.