CID 6382826

Trans-2-[3-(4-tert-butylphenyl)-2-methyl-2-propenylidene]malononitrile

Structural Information

Molecular Formula
C17H18N2
SMILES
C/C(=C\C1=CC=C(C=C1)C(C)(C)C)/C=C(C#N)C#N
InChI
InChI=1S/C17H18N2/c1-13(10-15(11-18)12-19)9-14-5-7-16(8-6-14)17(2,3)4/h5-10H,1-4H3/b13-9+
InChIKey
OIASAVWSBWJWBR-UKTHLTGXSA-N
Compound name
2-[(E)-3-(4-tert-butylphenyl)-2-methylprop-2-enylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1083
Patents

250.147 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.15428 177.3
[M+Na]+ 273.13622 185.7
[M-H]- 249.13972 180.5
[M+NH4]+ 268.18082 188.6
[M+K]+ 289.11016 180.8
[M+H-H2O]+ 233.14426 162.0
[M+HCOO]- 295.14520 186.7
[M+CH3COO]- 309.16085 224.4
[M+Na-2H]- 271.12167 176.0
[M]+ 250.14645 168.6
[M]- 250.14755 168.6
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