CID 101531

2,3-bis(4-hydroxyphenyl)pentanenitrile

Structural Information

Molecular Formula
C17H17NO2
SMILES
CCC(C1=CC=C(C=C1)O)C(C#N)C2=CC=C(C=C2)O
InChI
InChI=1S/C17H17NO2/c1-2-16(12-3-7-14(19)8-4-12)17(11-18)13-5-9-15(20)10-6-13/h3-10,16-17,19-20H,2H2,1H3
InChIKey
MUSZSITXXJNLPD-UHFFFAOYSA-N
Compound name
2,3-bis(4-hydroxyphenyl)pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

267.12592 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13320 168.1
[M+Na]+ 290.11514 176.4
[M-H]- 266.11864 171.0
[M+NH4]+ 285.15974 181.4
[M+K]+ 306.08908 170.4
[M+H-H2O]+ 250.12318 154.7
[M+HCOO]- 312.12412 183.6
[M+CH3COO]- 326.13977 206.0
[M+Na-2H]- 288.10059 169.1
[M]+ 267.12537 161.7
[M]- 267.12647 161.7
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