CID 389099

Nsc684784

Structural Information

Molecular Formula
C16H12N4O5
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C(CCC3=NC(=C(O3)N)C#N)C(=O)O
InChI
InChI=1S/C16H12N4O5/c17-7-10-13(18)25-12(19-10)6-5-11(16(23)24)20-14(21)8-3-1-2-4-9(8)15(20)22/h1-4,11H,5-6,18H2,(H,23,24)
InChIKey
WIPOYNURXKUHNM-UHFFFAOYSA-N
Compound name
4-(5-amino-4-cyano-1,3-oxazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.08078 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08806 178.1
[M+Na]+ 363.07000 188.0
[M-H]- 339.07350 181.0
[M+NH4]+ 358.11460 188.8
[M+K]+ 379.04394 183.7
[M+H-H2O]+ 323.07804 163.6
[M+HCOO]- 385.07898 192.6
[M+CH3COO]- 399.09463 220.3
[M+Na-2H]- 361.05545 175.9
[M]+ 340.08023 174.7
[M]- 340.08133 174.7
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

No patent data available for this compound.