CID 66399140

1613049-53-8

Structural Information

Molecular Formula
C8H9NO2
SMILES
CN1C=CC(=C1)/C=C/C(=O)O
InChI
InChI=1S/C8H9NO2/c1-9-5-4-7(6-9)2-3-8(10)11/h2-6H,1H3,(H,10,11)/b3-2+
InChIKey
BKQIMUXRFYSQEA-NSCUHMNNSA-N
Compound name
(E)-3-(1-methylpyrrol-3-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

151.06332 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 130.6
[M+Na]+ 174.05254 139.2
[M-H]- 150.05604 131.9
[M+NH4]+ 169.09714 151.7
[M+K]+ 190.02648 137.1
[M+H-H2O]+ 134.06058 125.0
[M+HCOO]- 196.06152 153.3
[M+CH3COO]- 210.07717 171.9
[M+Na-2H]- 172.03799 134.6
[M]+ 151.06277 130.6
[M]- 151.06387 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

patents stripe