CID 12714994

But-2-ynoyl chloride

Structural Information

Molecular Formula
C4H3ClO
SMILES
CC#CC(=O)Cl
InChI
InChI=1S/C4H3ClO/c1-2-3-4(5)6/h1H3
InChIKey
UFBHSXXPAZMVSI-UHFFFAOYSA-N
Compound name
but-2-ynoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

305
Patents

101.98724 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.99452 114.0
[M+Na]+ 124.97646 125.6
[M-H]- 100.97996 114.4
[M+NH4]+ 120.02106 135.8
[M+K]+ 140.95040 122.7
[M+H-H2O]+ 84.984500 105.4
[M+HCOO]- 146.98544 128.6
[M+CH3COO]- 161.00109 174.6
[M+Na-2H]- 122.96191 120.3
[M]+ 101.98669 110.5
[M]- 101.98779 110.5
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