CID 10176

Cholanthrene

Structural Information

Molecular Formula
C20H14
SMILES
C1CC2=C3C1=CC=CC3=CC4=C2C=CC5=CC=CC=C54
InChI
InChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-8,10,12H,9,11H2
InChIKey
KVFJBIQWENJTDM-UHFFFAOYSA-N
Compound name
1,2-dihydrobenzo[j]aceanthrylene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

38
References

588
Patents

254.10954 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11682 155.6
[M+Na]+ 277.09876 166.1
[M-H]- 253.10226 162.7
[M+NH4]+ 272.14336 178.7
[M+K]+ 293.07270 158.6
[M+H-H2O]+ 237.10680 148.1
[M+HCOO]- 299.10774 176.2
[M+CH3COO]- 313.12339 168.8
[M+Na-2H]- 275.08421 164.6
[M]+ 254.10899 157.5
[M]- 254.11009 157.5
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