CID 4962308

51485-76-8

Structural Information

Molecular Formula
C8H9NO2
SMILES
CN1C=CC=C1C=CC(=O)O
InChI
InChI=1S/C8H9NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-6H,1H3,(H,10,11)
InChIKey
XCNRMRKBMPBEBG-UHFFFAOYSA-N
Compound name
3-(1-methylpyrrol-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

151.06332 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.070596 130.6
[M+Na]+ 174.052538 139.2
[M-H]- 150.056044 131.9
[M+NH4]+ 169.097143 151.7
[M+K]+ 190.026478 137.1
[M+H-H2O]+ 134.060580 125.0
[M+HCOO]- 196.061521 153.3
[M+CH3COO]- 210.077171 171.9
[M+Na-2H]- 172.037986 134.6
[M]+ 151.06277142 130.6
[M]- 151.06386858 130.6
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

No patent data available for this compound.