CID 27523

3-methylvaleraldehyde

Structural Information

Molecular Formula
C6H12O
SMILES
CCC(C)CC=O
InChI
InChI=1S/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3
InChIKey
YJWJGLQYQJGEEP-UHFFFAOYSA-N
Compound name
3-methylpentanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3072
Patents

100.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.09609 120.3
[M+Na]+ 123.07803 127.6
[M-H]- 99.081534 120.8
[M+NH4]+ 118.12263 143.8
[M+K]+ 139.05197 127.9
[M+H-H2O]+ 83.086070 116.2
[M+HCOO]- 145.08701 143.6
[M+CH3COO]- 159.10266 169.2
[M+Na-2H]- 121.06348 126.3
[M]+ 100.08826 121.7
[M]- 100.08936 121.7
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