CID 76335

3,3-dimethylbutyraldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12310
Patents

100.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.09609 119.7
[M+Na]+ 123.07803 127.9
[M-H]- 99.081534 120.6
[M+NH4]+ 118.12263 143.5
[M+K]+ 139.05197 128.1
[M+H-H2O]+ 83.086070 116.4
[M+HCOO]- 145.08701 142.5
[M+CH3COO]- 159.10266 167.9
[M+Na-2H]- 121.06348 127.7
[M]+ 100.08826 121.3
[M]- 100.08936 121.3
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