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 147.3
[M+Na]+ 258.05592 160.0
[M-H]- 234.05942 154.5
[M+NH4]+ 253.10052 164.2
[M+K]+ 274.02986 154.8
[M+H-H2O]+ 218.06396 142.6
[M+HCOO]- 280.06490 165.7
[M+CH3COO]- 294.08055 161.0
[M+Na-2H]- 256.04137 147.2
[M]+ 235.06615 155.1
[M]- 235.06725 155.1
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.