CID 389300

Nsc685120

Structural Information

Molecular Formula
C12H9N3O3
SMILES
COC(=O)C1=CC=C(C=C1)C2=NC(=C(O2)N)C#N
InChI
InChI=1S/C12H9N3O3/c1-17-12(16)8-4-2-7(3-5-8)11-15-9(6-13)10(14)18-11/h2-5H,14H2,1H3
InChIKey
QLKBBHCJJXVAKU-UHFFFAOYSA-N
Compound name
methyl 4-(5-amino-4-cyano-1,3-oxazol-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.06439 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07167 154.4
[M+Na]+ 266.05361 165.2
[M-H]- 242.05711 159.1
[M+NH4]+ 261.09821 168.5
[M+K]+ 282.02755 162.6
[M+H-H2O]+ 226.06165 139.8
[M+HCOO]- 288.06259 174.1
[M+CH3COO]- 302.07824 204.2
[M+Na-2H]- 264.03906 157.2
[M]+ 243.06384 151.2
[M]- 243.06494 151.2
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

No patent data available for this compound.