CID 736018

94978-86-6

Structural Information

Molecular Formula
C12H9NO2
SMILES
CC1=CC2=C(C=C1C)OC=C(C2=O)C#N
InChI
InChI=1S/C12H9NO2/c1-7-3-10-11(4-8(7)2)15-6-9(5-13)12(10)14/h3-4,6H,1-2H3
InChIKey
YBBAUISOAUXLKI-UHFFFAOYSA-N
Compound name
6,7-dimethyl-4-oxochromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

199.06332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07060 141.3
[M+Na]+ 222.05254 155.1
[M-H]- 198.05604 146.8
[M+NH4]+ 217.09714 159.3
[M+K]+ 238.02648 151.1
[M+H-H2O]+ 182.06058 129.2
[M+HCOO]- 244.06152 160.9
[M+CH3COO]- 258.07717 198.6
[M+Na-2H]- 220.03799 148.5
[M]+ 199.06277 139.9
[M]- 199.06387 139.9
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