CID 66759426

5-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C14H19NO4S
SMILES
CC(C)(C)OC(=O)N1CCCC1C2=CC=C(S2)C(=O)O
InChI
InChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-8-4-5-9(15)10-6-7-11(20-10)12(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKey
BOVWWZSFTTXBDQ-UHFFFAOYSA-N
Compound name
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

297.1035 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11078 171.6
[M+Na]+ 320.09272 177.9
[M-H]- 296.09622 176.2
[M+NH4]+ 315.13732 189.2
[M+K]+ 336.06666 176.2
[M+H-H2O]+ 280.10076 166.5
[M+HCOO]- 342.10170 184.6
[M+CH3COO]- 356.11735 195.6
[M+Na-2H]- 318.07817 167.5
[M]+ 297.10295 174.0
[M]- 297.10405 174.0
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