CID 10986752

2-chloro-3-(hydroxymethylene)cyclohex-1-enecarbaldehyde

Structural Information

Molecular Formula
C8H9ClO2
SMILES
C1C/C(=C/O)/C(=C(C1)C=O)Cl
InChI
InChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2/b6-4-
InChIKey
JWUQFQYYMGMPKE-XQRVVYSFSA-N
Compound name
(3Z)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

465
Patents

172.02911 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.036386 132.4
[M+Na]+ 195.018328 141.0
[M-H]- 171.021834 134.7
[M+NH4]+ 190.062933 153.3
[M+K]+ 210.992268 136.8
[M+H-H2O]+ 155.026370 128.6
[M+HCOO]- 217.027311 149.2
[M+CH3COO]- 231.042961 174.1
[M+Na-2H]- 193.003776 136.9
[M]+ 172.02856142 131.3
[M]- 172.02965858 131.3
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