CID 100890

3-(2-methylpropoxy)propanenitrile

Structural Information

Molecular Formula
C7H13NO
SMILES
CC(C)COCCC#N
InChI
InChI=1S/C7H13NO/c1-7(2)6-9-5-3-4-8/h7H,3,5-6H2,1-2H3
InChIKey
PHLODXGIZNXWBL-UHFFFAOYSA-N
Compound name
3-(2-methylpropoxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

127.09972 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 124.9
[M+Na]+ 150.088938 133.5
[M-H]- 126.092444 125.8
[M+NH4]+ 145.133543 145.2
[M+K]+ 166.062878 133.5
[M+H-H2O]+ 110.096980 113.9
[M+HCOO]- 172.097921 144.5
[M+CH3COO]- 186.113571 187.3
[M+Na-2H]- 148.074386 130.5
[M]+ 127.09917142 122.4
[M]- 127.10026858 122.4
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