CID 42656469

1048468-39-8

Structural Information

Molecular Formula
C12H13NO2S
SMILES
CC1=CC2=C(S1)C=C(N2CC3CC3)C(=O)O
InChI
InChI=1S/C12H13NO2S/c1-7-4-9-11(16-7)5-10(12(14)15)13(9)6-8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,14,15)
InChIKey
IXFSGYJYYJIUGG-UHFFFAOYSA-N
Compound name
4-(cyclopropylmethyl)-2-methylthieno[3,2-b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.0667 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07398 154.6
[M+Na]+ 258.05592 167.2
[M+NH4]+ 253.10052 163.8
[M+K]+ 274.02986 164.2
[M-H]- 234.05942 163.4
[M+Na-2H]- 256.04137 160.9
[M]+ 235.06615 160.4
[M]- 235.06725 160.4
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.