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

10
Patents

189.15175 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.15903 140.8
[M+Na]+ 212.14097 157.0
[M-H]- 188.14447 148.1
[M+NH4]+ 207.18557 159.6
[M+K]+ 228.11491 148.9
[M+H-H2O]+ 172.14901 133.1
[M+HCOO]- 234.14995 158.6
[M+CH3COO]- 248.16560 201.3
[M+Na-2H]- 210.12642 147.0
[M]+ 189.15120 139.6
[M]- 189.15230 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