CID 640310

Methyl 4-formyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C7H7NO3
SMILES
COC(=O)C1=CC(=CN1)C=O
InChI
InChI=1S/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1H3
InChIKey
MIBDQVZPRVDXQP-UHFFFAOYSA-N
Compound name
methyl 4-formyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

153.04259 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 128.7
[M+Na]+ 176.03181 137.7
[M-H]- 152.03531 130.2
[M+NH4]+ 171.07641 149.7
[M+K]+ 192.00575 136.3
[M+H-H2O]+ 136.03985 123.1
[M+HCOO]- 198.04079 152.0
[M+CH3COO]- 212.05644 170.9
[M+Na-2H]- 174.01726 133.3
[M]+ 153.04204 129.8
[M]- 153.04314 129.8
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