CID 91811860

2-methyl-4-(2,2,2-trifluoroethyl)-4h-thieno[3,2-b]pyrrole-5-carboxylic acid

Structural Information

Molecular Formula
C10H8F3NO2S
SMILES
CC1=CC2=C(S1)C=C(N2CC(F)(F)F)C(=O)O
InChI
InChI=1S/C10H8F3NO2S/c1-5-2-6-8(17-5)3-7(9(15)16)14(6)4-10(11,12)13/h2-3H,4H2,1H3,(H,15,16)
InChIKey
VDWDAPFVTHYTQD-UHFFFAOYSA-N
Compound name
2-methyl-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.0228 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.030076 151.7
[M+Na]+ 286.012018 163.9
[M-H]- 262.015524 151.6
[M+NH4]+ 281.056623 172.4
[M+K]+ 301.985958 160.1
[M+H-H2O]+ 246.020060 145.2
[M+HCOO]- 308.021001 165.8
[M+CH3COO]- 322.036651 191.0
[M+Na-2H]- 283.997466 151.2
[M]+ 263.02225142 154.0
[M]- 263.02334858 154.0
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.