CID 96634

3-phenyl-1,3,5-pentanetricarbonitrile

Structural Information

Molecular Formula
C14H13N3
SMILES
C1=CC=C(C=C1)C(CCC#N)(CCC#N)C#N
InChI
InChI=1S/C14H13N3/c15-10-4-8-14(12-17,9-5-11-16)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-9H2
InChIKey
KVDYEBISIZWSRT-UHFFFAOYSA-N
Compound name
3-phenylpentane-1,3,5-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

22
Patents

223.11095 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11823 173.2
[M+Na]+ 246.10017 180.4
[M-H]- 222.10367 176.9
[M+NH4]+ 241.14477 180.4
[M+K]+ 262.07411 176.7
[M+H-H2O]+ 206.10821 160.1
[M+HCOO]- 268.10915 178.1
[M+CH3COO]- 282.12480 236.7
[M+Na-2H]- 244.08562 172.2
[M]+ 223.11040 165.6
[M]- 223.11150 165.6
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