CID 87385

7-hydroxyheptanenitrile

Structural Information

Molecular Formula
C7H13NO
SMILES
C(CCCO)CCC#N
InChI
InChI=1S/C7H13NO/c8-6-4-2-1-3-5-7-9/h9H,1-5,7H2
InChIKey
XAZAHJGDOHGFBV-UHFFFAOYSA-N
Compound name
7-hydroxyheptanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

130
Patents

127.09972 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 125.0
[M+Na]+ 150.088938 133.4
[M-H]- 126.092444 124.6
[M+NH4]+ 145.133543 144.7
[M+K]+ 166.062878 132.3
[M+H-H2O]+ 110.096980 114.2
[M+HCOO]- 172.097921 144.2
[M+CH3COO]- 186.113571 184.1
[M+Na-2H]- 148.074386 131.3
[M]+ 127.09917142 121.4
[M]- 127.10026858 121.4
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