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]+ 243.087646 149.0
[M+Na]+ 265.069588 159.7
[M-H]- 241.073094 153.0
[M+NH4]+ 260.114193 163.1
[M+K]+ 281.043528 157.0
[M+H-H2O]+ 225.077630 140.5
[M+HCOO]- 287.078571 165.4
[M+CH3COO]- 301.094221 161.2
[M+Na-2H]- 263.055036 155.1
[M]+ 242.07982142 150.3
[M]- 242.08091858 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

literature stripe

Patent stripe

patents stripe