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

1
Patents

199.1361 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.143376 149.1
[M+Na]+ 222.125318 157.0
[M-H]- 198.128824 151.6
[M+NH4]+ 217.169923 166.4
[M+K]+ 238.099258 152.4
[M+H-H2O]+ 182.133360 136.3
[M+HCOO]- 244.134301 167.8
[M+CH3COO]- 258.149951 198.7
[M+Na-2H]- 220.110766 153.1
[M]+ 199.13555142 144.3
[M]- 199.13664858 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

patents stripe