CID 900051

26176-19-2

Structural Information

Molecular Formula
C11H11NO2S
SMILES
CC1=C(SC(=C1C(=O)O)N2C=CC=C2)C
InChI
InChI=1S/C11H11NO2S/c1-7-8(2)15-10(9(7)11(13)14)12-5-3-4-6-12/h3-6H,1-2H3,(H,13,14)
InChIKey
DFPDCVOFPAYSKG-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

14
Patents

221.05106 Da
Monoisotopic Mass

2.6
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