CID 137500146

3-phenylbicyclo[1.1.1]pentane-1-carbaldehyde

Structural Information

Molecular Formula
C12H12O
SMILES
C1C2(CC1(C2)C3=CC=CC=C3)C=O
InChI
InChI=1S/C12H12O/c13-9-11-6-12(7-11,8-11)10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKey
DNLJISUJGUNTTQ-UHFFFAOYSA-N
Compound name
3-phenylbicyclo[1.1.1]pentane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

172.08882 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09610 147.3
[M+Na]+ 195.07804 152.9
[M-H]- 171.08154 153.4
[M+NH4]+ 190.12264 154.1
[M+K]+ 211.05198 157.0
[M+H-H2O]+ 155.08608 133.9
[M+HCOO]- 217.08702 161.9
[M+CH3COO]- 231.10267 208.1
[M+Na-2H]- 193.06349 155.7
[M]+ 172.08827 172.2
[M]- 172.08937 172.2
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