CID 19995183

1016863-52-7

Structural Information

Molecular Formula
C10H9NO2S
SMILES
C1=CN(C(=C1)C(=O)O)CC2=CC=CS2
InChI
InChI=1S/C10H9NO2S/c12-10(13)9-4-1-5-11(9)7-8-3-2-6-14-8/h1-6H,7H2,(H,12,13)
InChIKey
ONXQVRCIJMWQJR-UHFFFAOYSA-N
Compound name
1-(thiophen-2-ylmethyl)pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

207.0354 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.042676 143.8
[M+Na]+ 230.024618 154.2
[M-H]- 206.028124 149.5
[M+NH4]+ 225.069223 165.1
[M+K]+ 245.998558 151.1
[M+H-H2O]+ 190.032660 138.1
[M+HCOO]- 252.033601 164.4
[M+CH3COO]- 266.049251 179.1
[M+Na-2H]- 228.010066 144.2
[M]+ 207.03485142 147.7
[M]- 207.03594858 147.7
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

patents stripe