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

literature stripe

Patent stripe

patents stripe