CID 11031679

(6r,7r)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C8H10N2O4S
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)CO
InChI
InChI=1S/C8H10N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h4,7,11H,1-2,9H2,(H,13,14)/t4-,7-/m1/s1
InChIKey
BQIMPGFMMOZASS-CLZZGJSISA-N
Compound name
(6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1893
Patents

230.03613 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04341 145.3
[M+Na]+ 253.02535 150.3
[M-H]- 229.02885 144.7
[M+NH4]+ 248.06995 154.8
[M+K]+ 268.99929 150.7
[M+H-H2O]+ 213.03339 133.3
[M+HCOO]- 275.03433 155.6
[M+CH3COO]- 289.04998 190.3
[M+Na-2H]- 251.01080 144.9
[M]+ 230.03558 152.6
[M]- 230.03668 152.6
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