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

15
Patents

267.09293 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.100206 162.3
[M+Na]+ 290.082148 170.1
[M-H]- 266.085654 165.5
[M+NH4]+ 285.126753 181.4
[M+K]+ 306.056088 167.7
[M+H-H2O]+ 250.090190 157.1
[M+HCOO]- 312.091131 175.5
[M+CH3COO]- 326.106781 193.7
[M+Na-2H]- 288.067596 162.9
[M]+ 267.09238142 165.8
[M]- 267.09347858 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