CID 150604266

2-(methoxycarbonyl)-1h-pyrrole-3-carboxylicacid

Structural Information

Molecular Formula
C7H7NO4
SMILES
COC(=O)C1=C(C=CN1)C(=O)O
InChI
InChI=1S/C7H7NO4/c1-12-7(11)5-4(6(9)10)2-3-8-5/h2-3,8H,1H3,(H,9,10)
InChIKey
ISNPXPHPMZIMBP-UHFFFAOYSA-N
Compound name
2-methoxycarbonyl-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.0375 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04478 132.5
[M+Na]+ 192.02672 140.5
[M-H]- 168.03022 132.6
[M+NH4]+ 187.07132 151.8
[M+K]+ 208.00066 139.3
[M+H-H2O]+ 152.03476 126.9
[M+HCOO]- 214.03570 153.4
[M+CH3COO]- 228.05135 171.4
[M+Na-2H]- 190.01217 135.3
[M]+ 169.03695 132.4
[M]- 169.03805 132.4
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

No patent data available for this compound.