CID 44153160

Einecs 279-188-3

Structural Information

Molecular Formula
C12H17N
SMILES
CC1(C2CCC(C1C2)/C=C/C#N)C
InChI
InChI=1S/C12H17N/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h3-4,9-11H,5-6,8H2,1-2H3/b4-3+
InChIKey
CNTLYFYZUXZSBL-ONEGZZNKSA-N
Compound name
(E)-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.1361 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.143376 148.3
[M+Na]+ 198.125318 157.1
[M-H]- 174.128824 148.9
[M+NH4]+ 193.169923 167.1
[M+K]+ 214.099258 153.4
[M+H-H2O]+ 158.133360 135.4
[M+HCOO]- 220.134301 159.3
[M+CH3COO]- 234.149951 201.3
[M+Na-2H]- 196.110766 156.5
[M]+ 175.13555142 153.4
[M]- 175.13664858 153.4
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

No patent data available for this compound.