CID 10154086

(2e)-3-(1h-pyrrol-2-yl)prop-2-enoic acid

Structural Information

Molecular Formula
C7H7NO2
SMILES
C1=CNC(=C1)/C=C/C(=O)O
InChI
InChI=1S/C7H7NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-5,8H,(H,9,10)/b4-3+
InChIKey
IMYGTWMJKVNQNY-ONEGZZNKSA-N
Compound name
(E)-3-(1H-pyrrol-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

49
Patents

137.04768 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 127.6
[M+Na]+ 160.03690 135.2
[M-H]- 136.04040 127.2
[M+NH4]+ 155.08150 148.1
[M+K]+ 176.01084 132.4
[M+H-H2O]+ 120.04494 121.9
[M+HCOO]- 182.04588 149.0
[M+CH3COO]- 196.06153 165.1
[M+Na-2H]- 158.02235 132.2
[M]+ 137.04713 124.8
[M]- 137.04823 124.8
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