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]+ 236.073976 147.3
[M+Na]+ 258.055918 160.0
[M-H]- 234.059424 154.5
[M+NH4]+ 253.100523 164.2
[M+K]+ 274.029858 154.8
[M+H-H2O]+ 218.063960 142.6
[M+HCOO]- 280.064901 165.7
[M+CH3COO]- 294.080551 161.0
[M+Na-2H]- 256.041366 147.2
[M]+ 235.06615142 155.1
[M]- 235.06724858 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.