CID 6446068

(1e)-1-chloropent-1-en-3-one

Structural Information

Molecular Formula
C5H7ClO
SMILES
CCC(=O)/C=C/Cl
InChI
InChI=1S/C5H7ClO/c1-2-5(7)3-4-6/h3-4H,2H2,1H3/b4-3+
InChIKey
CFMFGANUEMXVTA-ONEGZZNKSA-N
Compound name
(E)-1-chloropent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

118.01854 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.025816 119.8
[M+Na]+ 141.007758 128.7
[M-H]- 117.011264 120.4
[M+NH4]+ 136.052363 143.4
[M+K]+ 156.981698 126.4
[M+H-H2O]+ 101.015800 116.9
[M+HCOO]- 163.016741 139.1
[M+CH3COO]- 177.032391 168.4
[M+Na-2H]- 138.993206 126.0
[M]+ 118.01799142 121.8
[M]- 118.01908858 121.8
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