CID 98894

2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)propanedinitrile

Structural Information

Molecular Formula
C12H14N2
SMILES
CC1=CC(=C(C#N)C#N)CC(C1)(C)C
InChI
InChI=1S/C12H14N2/c1-9-4-10(11(7-13)8-14)6-12(2,3)5-9/h4H,5-6H2,1-3H3
InChIKey
QTUUBOZSGQFLRZ-UHFFFAOYSA-N
Compound name
2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

98
Patents

186.11569 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.12297 154.3
[M+Na]+ 209.10491 164.5
[M-H]- 185.10841 158.5
[M+NH4]+ 204.14951 169.1
[M+K]+ 225.07885 159.5
[M+H-H2O]+ 169.11295 140.6
[M+HCOO]- 231.11389 165.1
[M+CH3COO]- 245.12954 216.4
[M+Na-2H]- 207.09036 155.5
[M]+ 186.11514 145.0
[M]- 186.11624 145.0
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