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

8
Patents

207.0354 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04268 143.8
[M+Na]+ 230.02462 154.2
[M-H]- 206.02812 149.5
[M+NH4]+ 225.06922 165.1
[M+K]+ 245.99856 151.1
[M+H-H2O]+ 190.03266 138.1
[M+HCOO]- 252.03360 164.4
[M+CH3COO]- 266.04925 179.1
[M+Na-2H]- 228.01007 144.2
[M]+ 207.03485 147.7
[M]- 207.03595 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