CID 278132

1-phenyl-cycloheptene

Structural Information

Molecular Formula
C13H16
SMILES
C1CCC=C(CC1)C2=CC=CC=C2
InChI
InChI=1S/C13H16/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-13/h3,6-8,10-11H,1-2,4-5,9H2
InChIKey
JHHXUKFFAQKYGW-UHFFFAOYSA-N
Compound name
1-phenylcycloheptene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

172.1252 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.13248 135.5
[M+Na]+ 195.11442 138.9
[M-H]- 171.11792 142.2
[M+NH4]+ 190.15902 154.0
[M+K]+ 211.08836 140.0
[M+H-H2O]+ 155.12246 130.4
[M+HCOO]- 217.12340 156.6
[M+CH3COO]- 231.13905 147.7
[M+Na-2H]- 193.09987 141.8
[M]+ 172.12465 128.5
[M]- 172.12575 128.5
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