CID 92764

Triptycene

Structural Information

Molecular Formula
C20H14
SMILES
C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=CC=CC=C35
InChI
InChI=1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H
InChIKey
NGDCLPXRKSWRPY-UHFFFAOYSA-N
Compound name
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

97
References

1937
Patents

254.10954 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11682 153.0
[M+Na]+ 277.09876 159.4
[M-H]- 253.10226 158.1
[M+NH4]+ 272.14336 174.3
[M+K]+ 293.07270 152.9
[M+H-H2O]+ 237.10680 143.2
[M+HCOO]- 299.10774 167.6
[M+CH3COO]- 313.12339 164.1
[M+Na-2H]- 275.08421 164.4
[M]+ 254.10899 153.9
[M]- 254.11009 153.9
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