CID 2808418

3-(2,5-dimethyl-1h-pyrrol-1-yl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H11NO2S
SMILES
CC1=CC=C(N1C2=C(SC=C2)C(=O)O)C
InChI
InChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)9-5-6-15-10(9)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKey
ISEFROSMDUZELK-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

221.05106 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05834 147.1
[M+Na]+ 244.04028 158.8
[M-H]- 220.04378 153.5
[M+NH4]+ 239.08488 168.5
[M+K]+ 260.01422 155.3
[M+H-H2O]+ 204.04832 141.9
[M+HCOO]- 266.04926 167.4
[M+CH3COO]- 280.06491 184.3
[M+Na-2H]- 242.02573 145.9
[M]+ 221.05051 152.2
[M]- 221.05161 152.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe