CID 316531

1197-13-3

Structural Information

Molecular Formula
C7H7NO3
SMILES
COC(=O)C1=CC=C(N1)C=O
InChI
InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(4-9)8-6/h2-4,8H,1H3
InChIKey
PRCYHYGREGWAAN-UHFFFAOYSA-N
Compound name
methyl 5-formyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

153.04259 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 130.8
[M+Na]+ 176.03181 141.0
[M+NH4]+ 171.07641 137.4
[M+K]+ 192.00575 138.6
[M-H]- 152.03531 129.7
[M+Na-2H]- 174.01726 134.7
[M]+ 153.04204 131.5
[M]- 153.04314 131.5
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