CID 3051645

Brn 5390540

Structural Information

Molecular Formula
C14H17NO3S
SMILES
COC(=O)C1CC2C3CCC1[N+]3(CC4=C2SC=C4)[O-]
InChI
InChI=1S/C14H17NO3S/c1-18-14(16)10-6-9-11-2-3-12(10)15(11,17)7-8-4-5-19-13(8)9/h4-5,9-12H,2-3,6-7H2,1H3
InChIKey
PXDZGUSIRKLFCQ-UHFFFAOYSA-N
Compound name
methyl 2-oxido-7-thia-2-azoniatetracyclo[7.5.0.02,12.04,8]tetradeca-4(8),5-diene-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.09293 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10021 162.0
[M+Na]+ 302.08215 168.5
[M-H]- 278.08565 164.0
[M+NH4]+ 297.12675 185.1
[M+K]+ 318.05609 160.4
[M+H-H2O]+ 262.09019 162.1
[M+HCOO]- 324.09113 171.5
[M+CH3COO]- 338.10678 188.4
[M+Na-2H]- 300.06760 164.7
[M]+ 279.09238 160.5
[M]- 279.09348 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.