CID 3118449

2,7-diamino-4-(4-methylphenyl)-4h-chromene-3-carbonitrile

Structural Information

Molecular Formula
C17H15N3O
SMILES
CC1=CC=C(C=C1)C2C3=C(C=C(C=C3)N)OC(=C2C#N)N
InChI
InChI=1S/C17H15N3O/c1-10-2-4-11(5-3-10)16-13-7-6-12(19)8-15(13)21-17(20)14(16)9-18/h2-8,16H,19-20H2,1H3
InChIKey
WCZDODNEUXVJGQ-UHFFFAOYSA-N
Compound name
2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

277.12152 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12880 172.3
[M+Na]+ 300.11074 183.6
[M-H]- 276.11424 178.3
[M+NH4]+ 295.15534 185.8
[M+K]+ 316.08468 177.0
[M+H-H2O]+ 260.11878 158.2
[M+HCOO]- 322.11972 190.2
[M+CH3COO]- 336.13537 182.2
[M+Na-2H]- 298.09619 175.5
[M]+ 277.12097 165.2
[M]- 277.12207 165.2
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