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]+ 264.03008 151.7
[M+Na]+ 286.01202 163.9
[M-H]- 262.01552 151.6
[M+NH4]+ 281.05662 172.4
[M+K]+ 301.98596 160.1
[M+H-H2O]+ 246.02006 145.2
[M+HCOO]- 308.02100 165.8
[M+CH3COO]- 322.03665 191.0
[M+Na-2H]- 283.99747 151.2
[M]+ 263.02225 154.0
[M]- 263.02335 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.