CID 28309104

Thiophene-2,5-dicarboxylic acid mono tert butylester

Structural Information

Molecular Formula
C10H12O4S
SMILES
CC(C)(C)OC(=O)C1=CC=C(S1)C(=O)O
InChI
InChI=1S/C10H12O4S/c1-10(2,3)14-9(13)7-5-4-6(15-7)8(11)12/h4-5H,1-3H3,(H,11,12)
InChIKey
HSAOVIQXLLDARB-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

228.04562 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.052896 150.6
[M+Na]+ 251.034838 158.3
[M-H]- 227.038344 153.5
[M+NH4]+ 246.079443 170.4
[M+K]+ 267.008778 156.8
[M+H-H2O]+ 211.042880 146.0
[M+HCOO]- 273.043821 166.4
[M+CH3COO]- 287.059471 183.7
[M+Na-2H]- 249.020286 150.5
[M]+ 228.04507142 154.8
[M]- 228.04616858 154.8
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