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 236.8
[M+Na]+ 786.90562 245.1
[M-H]- 762.90912 243.2
[M+NH4]+ 781.95022 233.5
[M+K]+ 802.87956 246.3
[M+H-H2O]+ 746.91366 230.8
[M+HCOO]- 808.91460 221.9
[M+CH3COO]- 822.93025 239.8
[M+Na-2H]- 784.89107 247.4
[M]+ 763.91585 248.4
[M]- 763.91695 248.4
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.