CID 365539

Nsc633239

Structural Information

Molecular Formula
C26H18S
SMILES
C1C2=CC=CC=C2C3=CC=CC4=C3C1=C(C=C4)CC5=CSC6=CC=CC=C65
InChI
InChI=1S/C26H18S/c1-2-8-21-18(6-1)15-24-19(13-12-17-7-5-10-23(21)26(17)24)14-20-16-27-25-11-4-3-9-22(20)25/h1-13,16H,14-15H2
InChIKey
IVMQMUUDYJMRCA-UHFFFAOYSA-N
Compound name
3-(7H-benzo[a]phenalen-6-ylmethyl)-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

362.1129 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12018 183.8
[M+Na]+ 385.10212 194.5
[M-H]- 361.10562 193.6
[M+NH4]+ 380.14672 202.9
[M+K]+ 401.07606 185.7
[M+H-H2O]+ 345.11016 175.6
[M+HCOO]- 407.11110 199.1
[M+CH3COO]- 421.12675 195.0
[M+Na-2H]- 383.08757 189.3
[M]+ 362.11235 188.3
[M]- 362.11345 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe