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

39
Patents

228.04562 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05290 150.6
[M+Na]+ 251.03484 158.3
[M-H]- 227.03834 153.5
[M+NH4]+ 246.07944 170.4
[M+K]+ 267.00878 156.8
[M+H-H2O]+ 211.04288 146.0
[M+HCOO]- 273.04382 166.4
[M+CH3COO]- 287.05947 183.7
[M+Na-2H]- 249.02029 150.5
[M]+ 228.04507 154.8
[M]- 228.04617 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