CID 11147984

Schembl1992779

Structural Information

Molecular Formula
C7H9NO2S
SMILES
C1CN2C1SCC=C2C(=O)O
InChI
InChI=1S/C7H9NO2S/c9-7(10)5-2-4-11-6-1-3-8(5)6/h2,6H,1,3-4H2,(H,9,10)
InChIKey
GBEPMLYZCPHOBB-UHFFFAOYSA-N
Compound name
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

233
Patents

171.0354 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 127.8
[M+Na]+ 194.024618 133.1
[M-H]- 170.028124 129.1
[M+NH4]+ 189.069223 140.9
[M+K]+ 209.998558 134.4
[M+H-H2O]+ 154.032660 116.6
[M+HCOO]- 216.033601 139.8
[M+CH3COO]- 230.049251 178.3
[M+Na-2H]- 192.010066 131.1
[M]+ 171.03485142 135.4
[M]- 171.03594858 135.4
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