CID 736017

6-isopropylchromone-3-carbonitrile

Structural Information

Molecular Formula
C13H11NO2
SMILES
CC(C)C1=CC2=C(C=C1)OC=C(C2=O)C#N
InChI
InChI=1S/C13H11NO2/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-5,7-8H,1-2H3
InChIKey
IMVAJLIIWCJMJP-UHFFFAOYSA-N
Compound name
4-oxo-6-propan-2-ylchromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

213.07898 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.08626 146.9
[M+Na]+ 236.06820 159.2
[M-H]- 212.07170 151.9
[M+NH4]+ 231.11280 164.0
[M+K]+ 252.04214 155.3
[M+H-H2O]+ 196.07624 134.5
[M+HCOO]- 258.07718 165.3
[M+CH3COO]- 272.09283 201.0
[M+Na-2H]- 234.05365 153.0
[M]+ 213.07843 144.9
[M]- 213.07953 144.9
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