CID 81768672

1544622-02-7

Structural Information

Molecular Formula
C9H7NO4
SMILES
C#CCC(C(=O)O)N1C(=O)C=CC1=O
InChI
InChI=1S/C9H7NO4/c1-2-3-6(9(13)14)10-7(11)4-5-8(10)12/h1,4-6H,3H2,(H,13,14)
InChIKey
RINSUTUWISGBJY-UHFFFAOYSA-N
Compound name
2-(2,5-dioxopyrrol-1-yl)pent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

193.0375 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.044776 139.5
[M+Na]+ 216.026718 149.5
[M-H]- 192.030224 139.3
[M+NH4]+ 211.071323 156.2
[M+K]+ 232.000658 146.6
[M+H-H2O]+ 176.034760 127.5
[M+HCOO]- 238.035701 154.4
[M+CH3COO]- 252.051351 188.0
[M+Na-2H]- 214.012166 139.6
[M]+ 193.03695142 134.2
[M]- 193.03804858 134.2
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