CID 12105

3-methylbenzaldehyde

Structural Information

Molecular Formula
C8H8O
SMILES
CC1=CC(=CC=C1)C=O
InChI
InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
InChIKey
OVWYEQOVUDKZNU-UHFFFAOYSA-N
Compound name
3-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

21
References

12257
Patents

120.05752 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.064796 119.9
[M+Na]+ 143.046738 129.1
[M-H]- 119.050244 124.2
[M+NH4]+ 138.091343 142.7
[M+K]+ 159.020678 127.5
[M+H-H2O]+ 103.054780 115.0
[M+HCOO]- 165.055721 145.4
[M+CH3COO]- 179.071371 170.6
[M+Na-2H]- 141.032186 128.3
[M]+ 120.05697142 120.7
[M]- 120.05806858 120.7
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