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

61
Patents

201.04259 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.04987 136.5
[M+Na]+ 224.03181 147.8
[M-H]- 200.03531 144.3
[M+NH4]+ 219.07641 156.4
[M+K]+ 240.00575 146.4
[M+H-H2O]+ 184.03985 130.2
[M+HCOO]- 246.04079 163.2
[M+CH3COO]- 260.05644 188.8
[M+Na-2H]- 222.01726 146.7
[M]+ 201.04204 141.1
[M]- 201.04314 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