CID 24229527

4-(oxan-4-yloxy)benzonitrile

Structural Information

Molecular Formula
C12H13NO2
SMILES
C1COCCC1OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C12H13NO2/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12/h1-4,12H,5-8H2
InChIKey
ITXQSYHCKPGZLV-UHFFFAOYSA-N
Compound name
4-(oxan-4-yloxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

203.09464 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 142.4
[M+Na]+ 226.08386 150.8
[M-H]- 202.08736 147.9
[M+NH4]+ 221.12846 158.0
[M+K]+ 242.05780 147.6
[M+H-H2O]+ 186.09190 129.1
[M+HCOO]- 248.09284 159.5
[M+CH3COO]- 262.10849 195.4
[M+Na-2H]- 224.06931 148.5
[M]+ 203.09409 135.6
[M]- 203.09519 135.6
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

patents stripe