CID 81768672

2-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)pent-4-ynoic acid

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

43
Patents

193.0375 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04478 139.5
[M+Na]+ 216.02672 149.5
[M-H]- 192.03022 139.3
[M+NH4]+ 211.07132 156.2
[M+K]+ 232.00066 146.6
[M+H-H2O]+ 176.03476 127.5
[M+HCOO]- 238.03570 154.4
[M+CH3COO]- 252.05135 188.0
[M+Na-2H]- 214.01217 139.6
[M]+ 193.03695 134.2
[M]- 193.03805 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