CID 5387803

Nsc627570

Structural Information

Molecular Formula
C14H12O4S
SMILES
COC(=O)/C=C/1\S/C(=C\C(=O)OC)/C2=CC=CC=C12
InChI
InChI=1S/C14H12O4S/c1-17-13(15)7-11-9-5-3-4-6-10(9)12(19-11)8-14(16)18-2/h3-8H,1-2H3/b11-7-,12-8-
InChIKey
IISWLGQQRQEIAL-OXAWKVHCSA-N
Compound name
methyl (2Z)-2-[(3Z)-3-(2-methoxy-2-oxoethylidene)-2-benzothiophen-1-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04562 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 161.1
[M+Na]+ 299.03484 171.2
[M-H]- 275.03834 166.6
[M+NH4]+ 294.07944 181.0
[M+K]+ 315.00878 167.4
[M+H-H2O]+ 259.04288 155.7
[M+HCOO]- 321.04382 180.5
[M+CH3COO]- 335.05947 193.4
[M+Na-2H]- 297.02029 161.9
[M]+ 276.04507 168.4
[M]- 276.04617 168.4
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.