CID 58378100

7-isocyanato-4-methyl-2h-chromen-2-one

Structural Information

Molecular Formula
C11H7NO3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)N=C=O
InChI
InChI=1S/C11H7NO3/c1-7-4-11(14)15-10-5-8(12-6-13)2-3-9(7)10/h2-5H,1H3
InChIKey
YCEHPUBNERNXNP-UHFFFAOYSA-N
Compound name
7-isocyanato-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

201.04259 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.049866 136.5
[M+Na]+ 224.031808 147.8
[M-H]- 200.035314 144.3
[M+NH4]+ 219.076413 156.4
[M+K]+ 240.005748 146.4
[M+H-H2O]+ 184.039850 130.2
[M+HCOO]- 246.040791 163.2
[M+CH3COO]- 260.056441 188.8
[M+Na-2H]- 222.017256 146.7
[M]+ 201.04204142 141.1
[M]- 201.04313858 141.1
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