CID 53470669

68804-02-4

Structural Information

Molecular Formula
C13H19N
SMILES
CC\1CC2C(C2(C)C)C/C1=C/CC#N
InChI
InChI=1S/C13H19N/c1-9-7-11-12(13(11,2)3)8-10(9)5-4-6-14/h5,9,11-12H,4,7-8H2,1-3H3/b10-5-
InChIKey
WHPKEUKLQUSZBC-YHYXMXQVSA-N
Compound name
(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

189.15175 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.159026 140.8
[M+Na]+ 212.140968 157.0
[M-H]- 188.144474 148.1
[M+NH4]+ 207.185573 159.6
[M+K]+ 228.114908 148.9
[M+H-H2O]+ 172.149010 133.1
[M+HCOO]- 234.149951 158.6
[M+CH3COO]- 248.165601 201.3
[M+Na-2H]- 210.126416 147.0
[M]+ 189.15120142 139.6
[M]- 189.15229858 139.6
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