CID 15678339

Diphenanthro[9,10-b:9',10'-d]thiophene

Structural Information

Molecular Formula
C28H16S
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2C5=C(S4)C6=CC=CC=C6C7=CC=CC=C75
InChI
InChI=1S/C28H16S/c1-5-13-21-17(9-1)19-11-3-7-15-23(19)27-25(21)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)29-27/h1-16H
InChIKey
XVVNDPCXBLFCTC-UHFFFAOYSA-N
Compound name
16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.09726 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10454 187.1
[M+Na]+ 407.08648 201.1
[M-H]- 383.08998 197.2
[M+NH4]+ 402.13108 206.8
[M+K]+ 423.06042 191.4
[M+H-H2O]+ 367.09452 178.3
[M+HCOO]- 429.09546 203.2
[M+CH3COO]- 443.11111 198.9
[M+Na-2H]- 405.07193 196.0
[M]+ 384.09671 194.3
[M]- 384.09781 194.3
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

No patent data available for this compound.