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]+ 298.110776 166.6
[M+Na]+ 320.092718 170.7
[M-H]- 296.096224 169.5
[M+NH4]+ 315.137323 182.2
[M+K]+ 336.066658 173.1
[M+H-H2O]+ 280.100760 161.6
[M+HCOO]- 342.101701 176.7
[M+CH3COO]- 356.117351 198.0
[M+Na-2H]- 318.078166 165.4
[M]+ 297.10295142 165.9
[M]- 297.10404858 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