CID 13046810

32585-91-4

Structural Information

Molecular Formula
C8H9NO2
SMILES
COC(=O)/C=C/C1=CC=CN1
InChI
InChI=1S/C8H9NO2/c1-11-8(10)5-4-7-3-2-6-9-7/h2-6,9H,1H3/b5-4+
InChIKey
FWODYBSMOMHLDY-SNAWJCMRSA-N
Compound name
methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

151.06332 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 131.6
[M+Na]+ 174.05254 139.3
[M-H]- 150.05604 132.5
[M+NH4]+ 169.09714 152.4
[M+K]+ 190.02648 137.2
[M+H-H2O]+ 134.06058 125.6
[M+HCOO]- 196.06152 154.3
[M+CH3COO]- 210.07717 170.1
[M+Na-2H]- 172.03799 136.2
[M]+ 151.06277 131.1
[M]- 151.06387 131.1
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