CID 138007929

2241129-67-7

Structural Information

Molecular Formula
C9H7NO4S
SMILES
COC(=O)C1=CSC2=C1NC(=C2)C(=O)O
InChI
InChI=1S/C9H7NO4S/c1-14-9(13)4-3-15-6-2-5(8(11)12)10-7(4)6/h2-3,10H,1H3,(H,11,12)
InChIKey
OAVORDWYXBCFBN-UHFFFAOYSA-N
Compound name
3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.00958 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01686 146.9
[M+Na]+ 247.99880 157.5
[M-H]- 224.00230 149.2
[M+NH4]+ 243.04340 167.9
[M+K]+ 263.97274 154.8
[M+H-H2O]+ 208.00684 142.7
[M+HCOO]- 270.00778 164.1
[M+CH3COO]- 284.02343 180.1
[M+Na-2H]- 245.98425 147.0
[M]+ 225.00903 151.9
[M]- 225.01013 151.9
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.