CID 263639

1-cyclopropylbutan-1-one

Structural Information

Molecular Formula
C7H12O
SMILES
CCCC(=O)C1CC1
InChI
InChI=1S/C7H12O/c1-2-3-7(8)6-4-5-6/h6H,2-5H2,1H3
InChIKey
BQZDDAHAABBWRC-UHFFFAOYSA-N
Compound name
1-cyclopropylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

112.08881 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 123.5
[M+Na]+ 135.07803 132.3
[M-H]- 111.08153 128.3
[M+NH4]+ 130.12263 141.5
[M+K]+ 151.05197 131.0
[M+H-H2O]+ 95.086070 117.9
[M+HCOO]- 157.08701 146.8
[M+CH3COO]- 171.10266 174.4
[M+Na-2H]- 133.06348 129.5
[M]+ 112.08826 126.4
[M]- 112.08936 126.4
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