CID 117172

2-methylundecanenitrile

Structural Information

Molecular Formula
C12H23N
SMILES
CCCCCCCCCC(C)C#N
InChI
InChI=1S/C12H23N/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-10H2,1-2H3
InChIKey
AOBQKRPEXFNDAP-UHFFFAOYSA-N
Compound name
2-methylundecanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

181.18304 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.190316 142.6
[M+Na]+ 204.172258 149.3
[M-H]- 180.175764 142.7
[M+NH4]+ 199.216863 161.0
[M+K]+ 220.146198 147.7
[M+H-H2O]+ 164.180300 130.9
[M+HCOO]- 226.181241 160.5
[M+CH3COO]- 240.196891 199.2
[M+Na-2H]- 202.157706 145.8
[M]+ 181.18249142 140.5
[M]- 181.18358858 140.5
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