CID 392966

Nsc694209

Structural Information

Molecular Formula
C8H7NO2S3
SMILES
CC1=CC(=C(S1)SC)C2=NSC(=O)O2
InChI
InChI=1S/C8H7NO2S3/c1-4-3-5(7(12-2)13-4)6-9-14-8(10)11-6/h3H,1-2H3
InChIKey
MPAVPPZRYGYOIC-UHFFFAOYSA-N
Compound name
5-(5-methyl-2-methylsulfanylthiophen-3-yl)-1,3,4-oxathiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

244.9639 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.97118 147.7
[M+Na]+ 267.95312 162.4
[M-H]- 243.95662 155.7
[M+NH4]+ 262.99772 168.0
[M+K]+ 283.92706 158.0
[M+H-H2O]+ 227.96116 144.0
[M+HCOO]- 289.96210 159.6
[M+CH3COO]- 303.97775 162.2
[M+Na-2H]- 265.93857 146.3
[M]+ 244.96335 154.9
[M]- 244.96445 154.9
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