CID 22015

2,5-dimethylbenzaldehyde

Structural Information

Molecular Formula
C9H10O
SMILES
CC1=CC(=C(C=C1)C)C=O
InChI
InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
InChIKey
SMUVABOERCFKRW-UHFFFAOYSA-N
Compound name
2,5-dimethylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

1714
Patents

134.07317 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.08045 123.7
[M+Na]+ 157.06239 133.4
[M-H]- 133.06589 128.2
[M+NH4]+ 152.10699 146.3
[M+K]+ 173.03633 131.6
[M+H-H2O]+ 117.07043 118.9
[M+HCOO]- 179.07137 148.8
[M+CH3COO]- 193.08702 174.7
[M+Na-2H]- 155.04784 130.9
[M]+ 134.07262 125.2
[M]- 134.07372 125.2
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