CID 111654

Propanenitrile, 3-(isononyloxy)-

Structural Information

Molecular Formula
C12H23NO
SMILES
CC(C)CCCCCCOCCC#N
InChI
InChI=1S/C12H23NO/c1-12(2)8-5-3-4-6-10-14-11-7-9-13/h12H,3-8,10-11H2,1-2H3
InChIKey
WUYWEOKULPEHSU-UHFFFAOYSA-N
Compound name
3-(7-methyloctoxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

197.17796 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.18524 144.9
[M+Na]+ 220.16718 151.6
[M-H]- 196.17068 145.0
[M+NH4]+ 215.21178 162.7
[M+K]+ 236.14112 150.4
[M+H-H2O]+ 180.17522 133.0
[M+HCOO]- 242.17616 163.0
[M+CH3COO]- 256.19181 200.8
[M+Na-2H]- 218.15263 148.1
[M]+ 197.17741 144.1
[M]- 197.17851 144.1
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.