CID 9548591

Hypericum

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC=O)C(=O)O)C
InChI
InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/t4-,5+,7-/m1/s1
InChIKey
MDQGTDMBVJCTBN-JCGDXUMPSA-N
Compound name
(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

18
Patents

244.05177 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05905 149.2
[M+Na]+ 267.04099 155.0
[M-H]- 243.04449 150.8
[M+NH4]+ 262.08559 162.8
[M+K]+ 283.01493 155.9
[M+H-H2O]+ 227.04903 139.6
[M+HCOO]- 289.04997 162.0
[M+CH3COO]- 303.06562 194.6
[M+Na-2H]- 265.02644 149.2
[M]+ 244.05122 160.1
[M]- 244.05232 160.1
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