CID 136170992

6598-58-9

Structural Information

Molecular Formula
C30H16Cl4N4O8S2
SMILES
C1=CC(=CC=C1NC2=C(C=C3C(=C2)OC4=C(C5=C(C(=C4N3)Cl)OC6=CC(=NC7=CC=C(C=C7)Cl)C(=CC6=N5)S(=O)(=O)O)Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C30H16Cl4N4O8S2/c31-13-1-5-15(6-2-13)35-19-9-21-17(11-23(19)47(39,40)41)37-27-26(34)30-28(25(33)29(27)45-21)38-18-12-24(48(42,43)44)20(10-22(18)46-30)36-16-7-3-14(32)4-8-16/h1-12,35,37H,(H,39,40,41)(H,42,43,44)
InChIKey
WBUYBGGZUGBAJZ-UHFFFAOYSA-N
Compound name
6,13-dichloro-10-(4-chloroanilino)-3-(4-chlorophenyl)imino-7H-[1,4]benzoxazino[2,3-b]phenoxazine-2,9-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

763.9164 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.92368 266.1
[M+Na]+ 786.90562 282.6
[M+NH4]+ 781.95022 270.3
[M+K]+ 802.87956 270.8
[M-H]- 762.90912 272.5
[M+Na-2H]- 784.89107 270.2
[M]+ 763.91585 272.2
[M]- 763.91695 272.2
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.