CID 126295

((4-hydroxy-3,5-dimethylphenyl)methylene)propanedinitrile

Structural Information

Molecular Formula
C12H10N2O
SMILES
CC1=CC(=CC(=C1O)C)C=C(C#N)C#N
InChI
InChI=1S/C12H10N2O/c1-8-3-10(4-9(2)12(8)15)5-11(6-13)7-14/h3-5,15H,1-2H3
InChIKey
OEDSJMUPYHBZAL-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

74
References

48
Patents

198.07932 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.08660 157.9
[M+Na]+ 221.06854 168.2
[M-H]- 197.07204 161.0
[M+NH4]+ 216.11314 170.5
[M+K]+ 237.04248 164.2
[M+H-H2O]+ 181.07658 143.4
[M+HCOO]- 243.07752 169.3
[M+CH3COO]- 257.09317 216.6
[M+Na-2H]- 219.05399 158.2
[M]+ 198.07877 149.8
[M]- 198.07987 149.8
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