CID 19969

1,3-cycloheptadiene

Structural Information

Molecular Formula
C7H10
SMILES
C1CC=CC=CC1
InChI
InChI=1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2
InChIKey
GWYPDXLJACEENP-UHFFFAOYSA-N
Compound name
cyclohepta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

26031
Patents

94.07825 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.085526 112.1
[M+Na]+ 117.06747 116.4
[M-H]- 93.070974 116.4
[M+NH4]+ 112.11207 133.7
[M+K]+ 133.04141 119.6
[M+H-H2O]+ 77.075510 108.3
[M+HCOO]- 139.07645 135.0
[M+CH3COO]- 153.09210 167.7
[M+Na-2H]- 115.05292 121.0
[M]+ 94.077701 106.5
[M]- 94.078799 106.5
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