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 166.6
[M+Na]+ 320.09272 170.7
[M-H]- 296.09622 169.5
[M+NH4]+ 315.13732 182.2
[M+K]+ 336.06666 173.1
[M+H-H2O]+ 280.10076 161.6
[M+HCOO]- 342.10170 176.7
[M+CH3COO]- 356.11735 198.0
[M+Na-2H]- 318.07817 165.4
[M]+ 297.10295 165.9
[M]- 297.10405 165.9
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