CID 12459971

67858-48-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
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

literature stripe

Patent stripe

patents stripe