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
2
Annotation Hits

1
References

21
Patents

244.05177 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.059046 149.2
[M+Na]+ 267.040988 155.0
[M-H]- 243.044494 150.8
[M+NH4]+ 262.085593 162.8
[M+K]+ 283.014928 155.9
[M+H-H2O]+ 227.049030 139.6
[M+HCOO]- 289.049971 162.0
[M+CH3COO]- 303.065621 194.6
[M+Na-2H]- 265.026436 149.2
[M]+ 244.05122142 160.1
[M]- 244.05231858 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