CID 688986

6-chloro-3-cyano-4,7-dimethylcoumarin

Structural Information

Molecular Formula
C12H8ClNO2
SMILES
CC1=CC2=C(C=C1Cl)C(=C(C(=O)O2)C#N)C
InChI
InChI=1S/C12H8ClNO2/c1-6-3-11-8(4-10(6)13)7(2)9(5-14)12(15)16-11/h3-4H,1-2H3
InChIKey
NUWIWGKMNPHRAI-UHFFFAOYSA-N
Compound name
6-chloro-4,7-dimethyl-2-oxochromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

233.02435 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03163 147.4
[M+Na]+ 256.01357 162.9
[M-H]- 232.01707 153.1
[M+NH4]+ 251.05817 165.3
[M+K]+ 271.98751 157.3
[M+H-H2O]+ 216.02161 136.5
[M+HCOO]- 278.02255 163.0
[M+CH3COO]- 292.03820 203.0
[M+Na-2H]- 253.99902 153.5
[M]+ 233.02380 148.3
[M]- 233.02490 148.3
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

patents stripe