CID 6453590

Heptanenitrile, 2-(phenylmethylene)-

Structural Information

Molecular Formula
C14H17N
SMILES
CCCCC/C(=C\C1=CC=CC=C1)/C#N
InChI
InChI=1S/C14H17N/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11H,2-3,5,10H2,1H3/b14-11+
InChIKey
PBQVZEWMPCPXSV-SDNWHVSQSA-N
Compound name
(2E)-2-benzylideneheptanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.1361 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.14338 149.1
[M+Na]+ 222.12532 157.0
[M-H]- 198.12882 151.6
[M+NH4]+ 217.16992 166.4
[M+K]+ 238.09926 152.4
[M+H-H2O]+ 182.13336 136.3
[M+HCOO]- 244.13430 167.8
[M+CH3COO]- 258.14995 198.7
[M+Na-2H]- 220.11077 153.1
[M]+ 199.13555 144.3
[M]- 199.13665 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.