CID 139594988

Ns00061232

Structural Information

Molecular Formula
C13H17NO2
SMILES
CC1(C2CCC(C1C2)/C=C(/C#N)\C(=O)O)C
InChI
InChI=1S/C13H17NO2/c1-13(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)16/h5,8,10-11H,3-4,6H2,1-2H3,(H,15,16)/b9-5-
InChIKey
FVXWDDLIMBRDJT-UITAMQMPSA-N
Compound name
(Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.133206 164.4
[M+Na]+ 242.115148 171.4
[M-H]- 218.118654 163.2
[M+NH4]+ 237.159753 180.4
[M+K]+ 258.089088 168.5
[M+H-H2O]+ 202.123190 151.3
[M+HCOO]- 264.124131 172.0
[M+CH3COO]- 278.139781 205.9
[M+Na-2H]- 240.100596 169.1
[M]+ 219.12538142 168.7
[M]- 219.12647858 168.7
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.