CID 633969

8h-dinaphtho[2,3-c:2',3'-h]phenothiazine

Structural Information

Molecular Formula
C28H17NS
SMILES
C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3SC5=C(N4)C=CC6=CC7=CC=CC=C7C=C65
InChI
InChI=1S/C28H17NS/c1-3-7-19-15-23-21(13-17(19)5-1)9-11-25-27(23)30-28-24-16-20-8-4-2-6-18(20)14-22(24)10-12-26(28)29-25/h1-16,29H
InChIKey
OWWUCHZBNNZIOC-UHFFFAOYSA-N
Compound name
2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1082 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11548 185.2
[M+Na]+ 422.09742 196.3
[M-H]- 398.10092 191.0
[M+NH4]+ 417.14202 199.8
[M+K]+ 438.07136 185.8
[M+H-H2O]+ 382.10546 174.1
[M+HCOO]- 444.10640 194.8
[M+CH3COO]- 458.12205 194.2
[M+Na-2H]- 420.08287 196.1
[M]+ 399.10765 187.2
[M]- 399.10875 187.2
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.