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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05464 155.5
[M+Na]+ 289.03658 163.4
[M-H]- 265.04008 157.4
[M+NH4]+ 284.08118 164.9
[M+K]+ 305.01052 163.2
[M+H-H2O]+ 249.04462 143.7
[M+HCOO]- 311.04556 166.3
[M+CH3COO]- 325.06121 194.8
[M+Na-2H]- 287.02203 151.8
[M]+ 266.04681 165.9
[M]- 266.04791 165.9
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

No patent data available for this compound.