CID 17982044

132122-28-2

Structural Information

Molecular Formula
C7H7NO3
SMILES
CN1C=C(C=C1C(=O)O)C=O
InChI
InChI=1S/C7H7NO3/c1-8-3-5(4-9)2-6(8)7(10)11/h2-4H,1H3,(H,10,11)
InChIKey
UNENKAJBDVFWSE-UHFFFAOYSA-N
Compound name
4-formyl-1-methylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

153.04259 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.049866 127.7
[M+Na]+ 176.031808 137.5
[M-H]- 152.035314 129.5
[M+NH4]+ 171.076413 148.8
[M+K]+ 192.005748 136.1
[M+H-H2O]+ 136.039850 122.4
[M+HCOO]- 198.040791 150.9
[M+CH3COO]- 212.056441 172.8
[M+Na-2H]- 174.017256 131.6
[M]+ 153.04204142 129.2
[M]- 153.04313858 129.2
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

patents stripe