CID 74417

1,2,3,6,7,8-hexahydropyrene

Structural Information

Molecular Formula
C16H16
SMILES
C1CC2=C3C(=CC=C4C3=C(CCC4)C=C2)C1
InChI
InChI=1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2
InChIKey
MBAIEZXRGAOPKH-UHFFFAOYSA-N
Compound name
1,2,3,6,7,8-hexahydropyrene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

107
Patents

208.1252 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.13248 144.3
[M+Na]+ 231.11442 150.2
[M-H]- 207.11792 148.2
[M+NH4]+ 226.15902 166.4
[M+K]+ 247.08836 145.1
[M+H-H2O]+ 191.12246 136.9
[M+HCOO]- 253.12340 160.1
[M+CH3COO]- 267.13905 156.0
[M+Na-2H]- 229.09987 153.1
[M]+ 208.12465 141.1
[M]- 208.12575 141.1
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