CID 22013

2,4,5-trimethylbenzaldehyde

Structural Information

Molecular Formula
C10H12O
SMILES
CC1=CC(=C(C=C1C)C=O)C
InChI
InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3
InChIKey
LROJZZICACKNJL-UHFFFAOYSA-N
Compound name
2,4,5-trimethylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1044
Patents

148.08882 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.096096 127.4
[M+Na]+ 171.078038 137.6
[M-H]- 147.081544 132.1
[M+NH4]+ 166.122643 149.8
[M+K]+ 187.051978 135.6
[M+H-H2O]+ 131.086080 122.7
[M+HCOO]- 193.087021 152.2
[M+CH3COO]- 207.102671 178.9
[M+Na-2H]- 169.063486 133.4
[M]+ 148.08827142 129.7
[M]- 148.08936858 129.7
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