CID 215663

36050-34-7

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC1=C(C(=CC=C1)C(=O)OC)OC(=O)C2=CC=CS2
InChI
InChI=1S/C14H12O4S/c1-9-5-3-6-10(13(15)17-2)12(9)18-14(16)11-7-4-8-19-11/h3-8H,1-2H3
InChIKey
XPUSXNAIKYQRDB-UHFFFAOYSA-N
Compound name
(2-methoxycarbonyl-6-methylphenyl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04562 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 161.7
[M+Na]+ 299.03484 170.2
[M-H]- 275.03834 169.4
[M+NH4]+ 294.07944 180.3
[M+K]+ 315.00878 167.8
[M+H-H2O]+ 259.04288 155.4
[M+HCOO]- 321.04382 181.1
[M+CH3COO]- 335.05947 194.8
[M+Na-2H]- 297.02029 160.9
[M]+ 276.04507 167.8
[M]- 276.04617 167.8
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

No patent data available for this compound.