CID 5491082

72275-96-8

Structural Information

Molecular Formula
C30H13BrCl2O3S
SMILES
C1=CC=C2C(=C1)/C(=C\3/C=C4C5=C(C=C(C=C5)Cl)C(=O)C6=C4C(=C(C=C6)Br)S3=O)/C7=C(C2=O)C=C(C=C7)Cl
InChI
InChI=1S/C30H13BrCl2O3S/c31-24-10-9-20-27-21(16-7-5-14(32)11-22(16)29(20)35)13-25(37(36)30(24)27)26-17-3-1-2-4-19(17)28(34)23-12-15(33)6-8-18(23)26/h1-13H/b26-25+
InChIKey
BFUFXRHQHURVNA-OCEACIFDSA-N
Compound name
(15E)-12-bromo-5-chloro-15-(3-chloro-10-oxoanthracen-9-ylidene)-14-oxo-14lambda4-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaen-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

601.91455 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.92183 214.0
[M+Na]+ 624.90377 225.7
[M+NH4]+ 619.94837 221.4
[M+K]+ 640.87771 217.3
[M-H]- 600.90727 219.9
[M+Na-2H]- 622.88922 217.6
[M]+ 601.91400 217.8
[M]- 601.91510 217.8
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

No patent data available for this compound.