CID 79127

1,2,3,3a,4,6a-hexahydropentalene

Structural Information

Molecular Formula
C8H12
SMILES
C1CC2CC=CC2C1
InChI
InChI=1S/C8H12/c1-3-7-5-2-6-8(7)4-1/h1,3,7-8H,2,4-6H2
InChIKey
KEHFJHPSOFFXBO-UHFFFAOYSA-N
Compound name
1,2,3,3a,4,6a-hexahydropentalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

567
Patents

108.0939 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.101176 123.4
[M+Na]+ 131.083118 130.4
[M-H]- 107.086624 127.5
[M+NH4]+ 126.127723 150.6
[M+K]+ 147.057058 129.0
[M+H-H2O]+ 91.091160 118.8
[M+HCOO]- 153.092101 146.7
[M+CH3COO]- 167.107751 138.0
[M+Na-2H]- 129.068566 128.2
[M]+ 108.09335142 120.2
[M]- 108.09444858 120.2
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