CID 137426

2,2-dimethylbutanal

Structural Information

Molecular Formula
C6H12O
SMILES
CCC(C)(C)C=O
InChI
InChI=1S/C6H12O/c1-4-6(2,3)5-7/h5H,4H2,1-3H3
InChIKey
QYPLKDUOPJZROX-UHFFFAOYSA-N
Compound name
2,2-dimethylbutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3801
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 119.5
[M+Na]+ 123.07803 127.6
[M-H]- 99.081534 120.3
[M+NH4]+ 118.12263 143.3
[M+K]+ 139.05197 127.8
[M+H-H2O]+ 83.086070 116.2
[M+HCOO]- 145.08701 142.3
[M+CH3COO]- 159.10266 168.6
[M+Na-2H]- 121.06348 127.5
[M]+ 100.08826 121.2
[M]- 100.08936 121.2
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