CID 161946783

Schembl25385564

Structural Information

Molecular Formula
C12H13N3O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@]3(C2=O)C=C(N=N3)C(=O)OC)C(=O)O)C
InChI
InChI=1S/C12H13N3O5S/c1-11(2)6(7(16)17)15-9(19)12(10(15)21-11)4-5(13-14-12)8(18)20-3/h4,6,10H,1-3H3,(H,16,17)/t6-,10+,12+/m0/s1
InChIKey
YLGIYJRFBYBZGF-ISROVCFRSA-N
Compound name
(2S,5R,6R)-5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

311.0576 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.06488 165.1
[M+Na]+ 334.04682 173.0
[M-H]- 310.05032 167.4
[M+NH4]+ 329.09142 178.0
[M+K]+ 350.02076 174.2
[M+H-H2O]+ 294.05486 156.6
[M+HCOO]- 356.05580 175.5
[M+CH3COO]- 370.07145 202.3
[M+Na-2H]- 332.03227 164.2
[M]+ 311.05705 179.5
[M]- 311.05815 179.5
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.