CID 3036546

Ro-31-6930

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC1(C=C(C2=C(O1)C=CC(=C2)C#N)C3=CC=CC=[N+]3[O-])C
InChI
InChI=1S/C17H14N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-10H,1-2H3
InChIKey
PQVILGHAVGQHRP-UHFFFAOYSA-N
Compound name
2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

21
Patents

278.10553 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11281 164.0
[M+Na]+ 301.09475 181.0
[M+NH4]+ 296.13935 170.9
[M+K]+ 317.06869 169.9
[M-H]- 277.09825 163.5
[M+Na-2H]- 299.08020 170.5
[M]+ 278.10498 165.9
[M]- 278.10608 165.9
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