CID 21466060

165947-53-5

Structural Information

Molecular Formula
C14H19NO4S
SMILES
CC(C)(C)OC(=O)N1CCCC2=C(C1)C=C(S2)C(=O)O
InChI
InChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-6-4-5-10-9(8-15)7-11(20-10)12(16)17/h7H,4-6,8H2,1-3H3,(H,16,17)
InChIKey
KQTGEVZDEWBXMN-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

297.1035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11078 167.2
[M+Na]+ 320.09272 172.9
[M+NH4]+ 315.13732 172.5
[M+K]+ 336.06666 171.2
[M-H]- 296.09622 165.5
[M+Na-2H]- 318.07817 167.7
[M]+ 297.10295 167.7
[M]- 297.10405 167.7
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