CID 5312951

7-chloro-2e-heptenoic acid

Structural Information

Molecular Formula
C7H11ClO2
SMILES
C(CCCl)C/C=C/C(=O)O
InChI
InChI=1S/C7H11ClO2/c8-6-4-2-1-3-5-7(9)10/h3,5H,1-2,4,6H2,(H,9,10)/b5-3+
InChIKey
DFRVTLVIAOJPQP-HWKANZROSA-N
Compound name
(E)-7-chlorohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.04475 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05203 132.9
[M+Na]+ 185.03397 140.5
[M-H]- 161.03747 131.6
[M+NH4]+ 180.07857 153.9
[M+K]+ 201.00791 137.1
[M+H-H2O]+ 145.04201 129.6
[M+HCOO]- 207.04295 150.3
[M+CH3COO]- 221.05860 173.7
[M+Na-2H]- 183.01942 137.4
[M]+ 162.04420 135.2
[M]- 162.04530 135.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.