CID 5614

Malonoben

Structural Information

Molecular Formula
C18H22N2O
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)C#N
InChI
InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3
InChIKey
MZOPWQKISXCCTP-UHFFFAOYSA-N
Compound name
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

55
References

6678
Patents

282.17322 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.180496 184.1
[M+Na]+ 305.162438 192.8
[M-H]- 281.165944 187.0
[M+NH4]+ 300.207043 194.6
[M+K]+ 321.136378 189.2
[M+H-H2O]+ 265.170480 169.7
[M+HCOO]- 327.171421 192.0
[M+CH3COO]- 341.187071 227.8
[M+Na-2H]- 303.147886 182.5
[M]+ 282.17267142 176.3
[M]- 282.17376858 176.3
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