CID 66759426

1103394-61-1

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

9
Patents

297.1035 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.110776 171.6
[M+Na]+ 320.092718 177.9
[M-H]- 296.096224 176.2
[M+NH4]+ 315.137323 189.2
[M+K]+ 336.066658 176.2
[M+H-H2O]+ 280.100760 166.5
[M+HCOO]- 342.101701 184.6
[M+CH3COO]- 356.117351 195.6
[M+Na-2H]- 318.078166 167.5
[M]+ 297.10295142 174.0
[M]- 297.10404858 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