CID 6454669

C.i. acid green 15

Structural Information

Molecular Formula
C37H35Cl2N2O6S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=C(C=CC(=C5)Cl)Cl
InChI
InChI=1S/C37H34Cl2N2O6S2/c1-3-40(24-26-7-5-9-33(21-26)48(42,43)44)31-16-11-28(12-17-31)37(35-23-30(38)15-20-36(35)39)29-13-18-32(19-14-29)41(4-2)25-27-8-6-10-34(22-27)49(45,46)47/h5-23H,3-4,24-25H2,1-2H3,(H-,42,43,44,45,46,47)/p+1
InChIKey
JDFJWJGBKUYLJQ-UHFFFAOYSA-O
Compound name
[4-[(2,5-dichlorophenyl)-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

737.13135 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.13863 260.2
[M+Na]+ 760.12057 275.0
[M+NH4]+ 755.16517 265.0
[M+K]+ 776.09451 264.3
[M-H]- 736.12407 269.4
[M+Na-2H]- 758.10602 271.9
[M]+ 737.13080 266.7
[M]- 737.13190 266.7
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.