CID 14103424

2-methylhexanedial

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(CCCC=O)C=O
InChI
InChI=1S/C7H12O2/c1-7(6-9)4-2-3-5-8/h5-7H,2-4H2,1H3
InChIKey
NICDGFIIDLQPAF-UHFFFAOYSA-N
Compound name
2-methylhexanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

587
Patents

128.08372 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.4
[M+Na]+ 151.07294 133.7
[M-H]- 127.07644 126.7
[M+NH4]+ 146.11754 148.7
[M+K]+ 167.04688 133.4
[M+H-H2O]+ 111.08098 122.0
[M+HCOO]- 173.08192 149.9
[M+CH3COO]- 187.09757 173.2
[M+Na-2H]- 149.05839 131.9
[M]+ 128.08317 129.0
[M]- 128.08427 129.0
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