CID 2736309

306936-14-1

Structural Information

Molecular Formula
C12H13NO2S
SMILES
CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)O
InChI
InChI=1S/C12H13NO2S/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey
MYRBXKXOHIDTFU-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

26
Patents

235.0667 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07398 151.7
[M+Na]+ 258.05592 162.8
[M-H]- 234.05942 157.8
[M+NH4]+ 253.10052 172.4
[M+K]+ 274.02986 159.2
[M+H-H2O]+ 218.06396 146.2
[M+HCOO]- 280.06490 171.6
[M+CH3COO]- 294.08055 187.3
[M+Na-2H]- 256.04137 149.9
[M]+ 235.06615 157.1
[M]- 235.06725 157.1
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