CID 580610

55750-48-6

Structural Information

Molecular Formula
C6H5NO4
SMILES
COC(=O)N1C(=O)C=CC1=O
InChI
InChI=1S/C6H5NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-3H,1H3
InChIKey
LLAZQXZGAVBLRX-UHFFFAOYSA-N
Compound name
methyl 2,5-dioxopyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1724
Patents

155.02185 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.02913 125.6
[M+Na]+ 178.01107 135.6
[M-H]- 154.01457 128.7
[M+NH4]+ 173.05567 147.3
[M+K]+ 193.98501 135.5
[M+H-H2O]+ 138.01911 120.3
[M+HCOO]- 200.02005 149.6
[M+CH3COO]- 214.03570 172.6
[M+Na-2H]- 175.99652 129.7
[M]+ 155.02130 127.8
[M]- 155.02240 127.8
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