CID 217197

4h-1-benzopyran-2-carbonitrile, 8-methyl-6-nitro-4-oxo-

Structural Information

Molecular Formula
C11H6N2O4
SMILES
CC1=CC(=CC2=C1OC(=CC2=O)C#N)[N+](=O)[O-]
InChI
InChI=1S/C11H6N2O4/c1-6-2-7(13(15)16)3-9-10(14)4-8(5-12)17-11(6)9/h2-4H,1H3
InChIKey
OLERMQLITSXSIX-UHFFFAOYSA-N
Compound name
8-methyl-6-nitro-4-oxochromene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.03276 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04004 151.6
[M+Na]+ 253.02198 163.7
[M-H]- 229.02548 156.7
[M+NH4]+ 248.06658 167.1
[M+K]+ 268.99592 156.8
[M+H-H2O]+ 213.03002 143.0
[M+HCOO]- 275.03096 172.0
[M+CH3COO]- 289.04661 197.2
[M+Na-2H]- 251.00743 159.6
[M]+ 230.03221 148.5
[M]- 230.03331 148.5
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.