CID 135409387

S-8510

Structural Information

Molecular Formula
C12H10N4O2
SMILES
C1COCC2=C3C(=CN=C21)NC(=N3)C4=NOC=C4
InChI
InChI=1S/C12H10N4O2/c1-3-17-6-7-8(1)13-5-10-11(7)15-12(14-10)9-2-4-18-16-9/h2,4-5H,1,3,6H2,(H,14,15)
InChIKey
ITPFSYAYHHPKRT-UHFFFAOYSA-N
Compound name
4-(1,2-oxazol-3-yl)-12-oxa-3,5,8-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

63
Patents

242.08037 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08765 149.0
[M+Na]+ 265.06959 159.7
[M-H]- 241.07309 153.0
[M+NH4]+ 260.11419 163.1
[M+K]+ 281.04353 157.0
[M+H-H2O]+ 225.07763 140.5
[M+HCOO]- 287.07857 165.4
[M+CH3COO]- 301.09422 161.2
[M+Na-2H]- 263.05504 155.1
[M]+ 242.07982 150.3
[M]- 242.08092 150.3
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.