CID 67452

Dinaphtho[2,1-b:1',2'-d]thiophene

Structural Information

Molecular Formula
C20H12S
SMILES
C1=CC=C2C(=C1)C=CC3=C2C4=C(S3)C=CC5=CC=CC=C54
InChI
InChI=1S/C20H12S/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12H
InChIKey
JFNCOYXPHARAMI-UHFFFAOYSA-N
Compound name
12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

284.06598 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07326 160.5
[M+Na]+ 307.05520 174.1
[M-H]- 283.05870 169.2
[M+NH4]+ 302.09980 183.3
[M+K]+ 323.02914 166.3
[M+H-H2O]+ 267.06324 154.3
[M+HCOO]- 329.06418 179.4
[M+CH3COO]- 343.07983 174.5
[M+Na-2H]- 305.04065 169.2
[M]+ 284.06543 166.6
[M]- 284.06653 166.6
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