CID 18670293

203663-30-3

Structural Information

Molecular Formula
C13H17NO3S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)SC(=C2)C=O
InChI
InChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-5-4-9-6-10(8-15)18-11(9)7-14/h6,8H,4-5,7H2,1-3H3
InChIKey
ARIXDMKUEBQESN-UHFFFAOYSA-N
Compound name
tert-butyl 2-formyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

267.09293 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10021 162.3
[M+Na]+ 290.08215 170.1
[M-H]- 266.08565 165.5
[M+NH4]+ 285.12675 181.4
[M+K]+ 306.05609 167.7
[M+H-H2O]+ 250.09019 157.1
[M+HCOO]- 312.09113 175.5
[M+CH3COO]- 326.10678 193.7
[M+Na-2H]- 288.06760 162.9
[M]+ 267.09238 165.8
[M]- 267.09348 165.8
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

patents stripe