CID 70988

4-butylbenzaldehyde

Structural Information

Molecular Formula
C11H14O
SMILES
CCCCC1=CC=C(C=C1)C=O
InChI
InChI=1S/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H3
InChIKey
ARIREUPIXAKDAY-UHFFFAOYSA-N
Compound name
4-butylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2598
Patents

162.10446 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11174 134.1
[M+Na]+ 185.09368 142.0
[M-H]- 161.09718 137.8
[M+NH4]+ 180.13828 155.2
[M+K]+ 201.06762 139.6
[M+H-H2O]+ 145.10172 128.5
[M+HCOO]- 207.10266 158.5
[M+CH3COO]- 221.11831 179.7
[M+Na-2H]- 183.07913 140.8
[M]+ 162.10391 136.0
[M]- 162.10501 136.0
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